4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide

C34H41N3O5S — CID 22730690

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1)c1ccc(C2=CCCC3CCCCC23)cc1
InChIInChI=1S/C34H41N3O5S/c38-33(27-10-8-26(9-11-27)30-7-3-5-25-4-1-2-6-29(25)30)36-43(41,42)28-12-13-31(32(17-28)37(39)40)35-21-34-18-22-14-23(19-34)16-24(15-22)20-34/h7-13,17,22-25,29,35H,1-6,14-16,18-21H2,(H,36,38)
InChIKeyBCYPLQXLUIPKAJ-UHFFFAOYSA-N
MW603.79 g/mol
LogP7.33
Rot. Bonds8

About 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide

4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 22730690) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide
PubChem CID22730690
Molecular FormulaC34H41N3O5S
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1)c1ccc(C2=CCCC3CCCCC23)cc1
InChIInChI=1S/C34H41N3O5S/c38-33(27-10-8-26(9-11-27)30-7-3-5-25-4-1-2-6-29(25)30)36-43(41,42)28-12-13-31(32(17-28)37(39)40)35-21-34-18-22-14-23(19-34)16-24(15-22)20-34/h7-13,17,22-25,29,35H,1-6,14-16,18-21H2,(H,36,38)
InChIKeyBCYPLQXLUIPKAJ-UHFFFAOYSA-N
XLogP7.33
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 22730781
N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonyl-4-(2-ethyl-1,3-benzothiazol-5-yl)benzamide
CID 22730785
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 4920567
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide;hydrochloride
CID 175757479
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730263
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide (CID 22730690) is 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1)c1ccc(C2=CCCC3CCCCC23)cc1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is BCYPLQXLUIPKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5S/c38-33(27-10-8-26(9-11-27)30-7-3-5-25-4-1-2-6-29(25)30)36-43(41,42)28-12-13-31(32(17-28)37(39)40)35-21-34-18-22-14-23(19-34)16-24(15-22)20-34/h7-13,17,22-25,29,35H,1-6,14-16,18-21H2,(H,36,38).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide?
4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 603.79 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-N-[4-(1-adamantylmethylamino)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 22730690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).