N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide

C45H54N4O5S — CID 53482440

IUPACN-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide
SMILESC[C@@H]1C(N(CCCc2ccccc2)c2ccc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCCCC5)c([N+](=O)[O-])c4)cc3)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C45H54N4O5S/c1-31-40-27-37(45(40,2)3)28-42(31)48(26-10-15-32-11-6-4-7-12-32)38-22-20-35(21-23-38)34-16-18-36(19-17-34)44(50)47-55(53,54)39-24-25-41(43(29-39)49(51)52)46-30-33-13-8-5-9-14-33/h4,6-7,11-12,16-25,29,31,33,37,40,42,46H,5,8-10,13-15,26-28,30H2,1-3H3,(H,47,50)/t31-,37+,40-,42?/m0/s1
InChIKeyCGGAAQQEXDIUTB-SWNGAGOASA-N
MW763.02 g/mol
LogP9.88
Rot. Bonds14

About N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide

N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide (PubChem CID 53482440) has the molecular formula C45H54N4O5S and a molecular weight of 763.02 g/mol. Its IUPAC name is N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide
PubChem CID53482440
Molecular FormulaC45H54N4O5S
Molecular Weight763.02 g/mol
Exact Mass762.38
IUPAC NameN-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide
SMILESC[C@@H]1C(N(CCCc2ccccc2)c2ccc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCCCC5)c([N+](=O)[O-])c4)cc3)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C45H54N4O5S/c1-31-40-27-37(45(40,2)3)28-42(31)48(26-10-15-32-11-6-4-7-12-32)38-22-20-35(21-23-38)34-16-18-36(19-17-34)44(50)47-55(53,54)39-24-25-41(43(29-39)49(51)52)46-30-33-13-8-5-9-14-33/h4,6-7,11-12,16-25,29,31,33,37,40,42,46H,5,8-10,13-15,26-28,30H2,1-3H3,(H,47,50)/t31-,37+,40-,42?/m0/s1
InChIKeyCGGAAQQEXDIUTB-SWNGAGOASA-N
XLogP9.88
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11707282
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730263
N-[3-nitro-4-[(3,4,5-trihydroxy-6,6-dimethyloxan-2-yl)methylamino]phenyl]sulfonylbenzamide
CID 175829830
4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22729987
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide
CID 123484553
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 140679036

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide?
The IUPAC name of N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide (CID 53482440) is N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide?
The canonical SMILES for N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide is C[C@@H]1C(N(CCCc2ccccc2)c2ccc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCCCC5)c([N+](=O)[O-])c4)cc3)cc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide?
The InChIKey is CGGAAQQEXDIUTB-SWNGAGOASA-N. The full InChI is InChI=1S/C45H54N4O5S/c1-31-40-27-37(45(40,2)3)28-42(31)48(26-10-15-32-11-6-4-7-12-32)38-22-20-35(21-23-38)34-16-18-36(19-17-34)44(50)47-55(53,54)39-24-25-41(43(29-39)49(51)52)46-30-33-13-8-5-9-14-33/h4,6-7,11-12,16-25,29,31,33,37,40,42,46H,5,8-10,13-15,26-28,30H2,1-3H3,(H,47,50)/t31-,37+,40-,42?/m0/s1.
What are the key properties of N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide?
N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide has a molecular weight of 763.02 g/mol, XLogP of 9.88, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-[3-phenylpropyl-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzamide is sourced from PubChem (CID 53482440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).