7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide

C76H85N11O13S2 — CID 89309851

IUPAC7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide
SMILESCc1ccc(C2(c3ccc(C)cc3CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)cc4)CC3)C3C=CC2(C(=O)Nc2ccccc2)CC3)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)cc3)CC2)c1
InChIInChI=1S/C76H85N11O13S2/c1-52-8-20-66(58(44-52)50-82-32-36-84(37-33-82)62-14-10-56(11-15-62)72(88)80-101(95,96)64-18-22-68(70(46-64)86(91)92)77-48-54-26-40-99-41-27-54)76(60-24-30-75(76,31-25-60)74(90)79-61-6-4-3-5-7-61)67-21-9-53(2)45-59(67)51-83-34-38-85(39-35-83)63-16-12-57(13-17-63)73(89)81-102(97,98)65-19-23-69(71(47-65)87(93)94)78-49-55-28-42-100-43-29-55/h3-24,30,44-47,54-55,60,77-78H,25-29,31-43,48-51H2,1-2H3,(H,79,90)(H,80,88)(H,81,89)
InChIKeySNBJYIKBHBPJOY-UHFFFAOYSA-N
MW1424.71 g/mol
LogP10.57
Rot. Bonds24

About 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide

7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide (PubChem CID 89309851) has the molecular formula C76H85N11O13S2 and a molecular weight of 1424.71 g/mol. Its IUPAC name is 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide.

Molecular Properties

Compound Name7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide
PubChem CID89309851
Molecular FormulaC76H85N11O13S2
Molecular Weight1424.71 g/mol
Exact Mass1423.58
IUPAC Name7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide
SMILESCc1ccc(C2(c3ccc(C)cc3CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)cc4)CC3)C3C=CC2(C(=O)Nc2ccccc2)CC3)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)cc3)CC2)c1
InChIInChI=1S/C76H85N11O13S2/c1-52-8-20-66(58(44-52)50-82-32-36-84(37-33-82)62-14-10-56(11-15-62)72(88)80-101(95,96)64-18-22-68(70(46-64)86(91)92)77-48-54-26-40-99-41-27-54)76(60-24-30-75(76,31-25-60)74(90)79-61-6-4-3-5-7-61)67-21-9-53(2)45-59(67)51-83-34-38-85(39-35-83)63-16-12-57(13-17-63)73(89)81-102(97,98)65-19-23-69(71(47-65)87(93)94)78-49-55-28-42-100-43-29-55/h3-24,30,44-47,54-55,60,77-78H,25-29,31-43,48-51H2,1-2H3,(H,79,90)(H,80,88)(H,81,89)
InChIKeySNBJYIKBHBPJOY-UHFFFAOYSA-N
XLogP10.57
TPSA297.34 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.71
LogP ≤ 510.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide with MolForge

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Related Compounds

[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid
CID 142766414
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
CID 46831857
2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 53262524
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenoxy]phenyl]methyl-ethylcarbamic acid
CID 67536915
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
CID 46830681
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 46235544
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 56591166

Frequently Asked Questions

What is the IUPAC name of 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide?
The IUPAC name of 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide (CID 89309851) is 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide.
What is the SMILES notation for 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide?
The canonical SMILES for 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide is Cc1ccc(C2(c3ccc(C)cc3CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)cc4)CC3)C3C=CC2(C(=O)Nc2ccccc2)CC3)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)cc3)CC2)c1.
What is the InChIKey of 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide?
The InChIKey is SNBJYIKBHBPJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H85N11O13S2/c1-52-8-20-66(58(44-52)50-82-32-36-84(37-33-82)62-14-10-56(11-15-62)72(88)80-101(95,96)64-18-22-68(70(46-64)86(91)92)77-48-54-26-40-99-41-27-54)76(60-24-30-75(76,31-25-60)74(90)79-61-6-4-3-5-7-61)67-21-9-53(2)45-59(67)51-83-34-38-85(39-35-83)63-16-12-57(13-17-63)73(89)81-102(97,98)65-19-23-69(71(47-65)87(93)94)78-49-55-28-42-100-43-29-55/h3-24,30,44-47,54-55,60,77-78H,25-29,31-43,48-51H2,1-2H3,(H,79,90)(H,80,88)(H,81,89).
What are the key properties of 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide?
7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide has a molecular weight of 1424.71 g/mol, XLogP of 10.57, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis[4-methyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenyl]-N-phenylbicyclo[2.2.1]hept-2-ene-1-carboxamide is sourced from PubChem (CID 89309851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).