3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide

C35H39N3O4S — CID 163528634

IUPAC3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)[C@@H](N(C)Cc1ccccc1)[C@@H](C)CC2
InChIInChI=1S/C35H39N3O4S/c1-24-14-15-26-16-18-30(22-31(26)34(24)38(4)23-25-10-7-6-8-11-25)36-43(40,41)33-21-28(17-19-32(33)42-5)27-12-9-13-29(20-27)35(39)37(2)3/h6-13,16-22,24,34,36H,14-15,23H2,1-5H3/t24-,34-/m0/s1
InChIKeyDRAFTYXDHYILRC-WOPWWUTRSA-N
MW597.78 g/mol
LogP6.62
Rot. Bonds9

About 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide

3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (PubChem CID 163528634) has the molecular formula C35H39N3O4S and a molecular weight of 597.78 g/mol. Its IUPAC name is 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
PubChem CID163528634
Molecular FormulaC35H39N3O4S
Molecular Weight597.78 g/mol
Exact Mass597.27
IUPAC Name3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)[C@@H](N(C)Cc1ccccc1)[C@@H](C)CC2
InChIInChI=1S/C35H39N3O4S/c1-24-14-15-26-16-18-30(22-31(26)34(24)38(4)23-25-10-7-6-8-11-25)36-43(40,41)33-21-28(17-19-32(33)42-5)27-12-9-13-29(20-27)35(39)37(2)3/h6-13,16-22,24,34,36H,14-15,23H2,1-5H3/t24-,34-/m0/s1
InChIKeyDRAFTYXDHYILRC-WOPWWUTRSA-N
XLogP6.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717586
3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-N,N-dimethylbenzamide
CID 156717607
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
CID 122610507
3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717597
3-[3-[(3-ethylphenyl)methylsulfonyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 158055999
3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122610596
3-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24580838
3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 150087320
5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610613
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 122610600
methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate
CID 122610505

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (CID 163528634) is 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)[C@@H](N(C)Cc1ccccc1)[C@@H](C)CC2.
What is the InChIKey of 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The InChIKey is DRAFTYXDHYILRC-WOPWWUTRSA-N. The full InChI is InChI=1S/C35H39N3O4S/c1-24-14-15-26-16-18-30(22-31(26)34(24)38(4)23-25-10-7-6-8-11-25)36-43(40,41)33-21-28(17-19-32(33)42-5)27-12-9-13-29(20-27)35(39)37(2)3/h6-13,16-22,24,34,36H,14-15,23H2,1-5H3/t24-,34-/m0/s1.
What are the key properties of 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide has a molecular weight of 597.78 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 163528634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).