N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide

C39H40Cl2N4O6S — CID 155137407

IUPACN-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(NC(=O)c4ccccc4)cc3)n(CCN3CCOCC3)c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C39H40Cl2N4O6S/c1-26-23-31(24-27(2)36(26)41)51-20-6-9-34-33-15-10-29(40)25-35(33)45(17-16-44-18-21-50-22-19-44)37(34)39(47)43-52(48,49)32-13-11-30(12-14-32)42-38(46)28-7-4-3-5-8-28/h3-5,7-8,10-15,23-25H,6,9,16-22H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyUKAWXFSVOKZLME-UHFFFAOYSA-N
MW763.74 g/mol
LogP7.28
Rot. Bonds13

About N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide

N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide (PubChem CID 155137407) has the molecular formula C39H40Cl2N4O6S and a molecular weight of 763.74 g/mol. Its IUPAC name is N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide
PubChem CID155137407
Molecular FormulaC39H40Cl2N4O6S
Molecular Weight763.74 g/mol
Exact Mass762.20
IUPAC NameN-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(NC(=O)c4ccccc4)cc3)n(CCN3CCOCC3)c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C39H40Cl2N4O6S/c1-26-23-31(24-27(2)36(26)41)51-20-6-9-34-33-15-10-29(40)25-35(33)45(17-16-44-18-21-50-22-19-44)37(34)39(47)43-52(48,49)32-13-11-30(12-14-32)42-38(46)28-7-4-3-5-8-28/h3-5,7-8,10-15,23-25H,6,9,16-22H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyUKAWXFSVOKZLME-UHFFFAOYSA-N
XLogP7.28
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.74
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(dihydroxymethyl)indol-1-yl]ethyl]piperazin-1-yl]propyl]carbamate
CID 166155352
N-[2-[(1-benzylpyrrole-2-carbonyl)amino]ethylsulfonyl]-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)indole-2-carboxamide
CID 118522027
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
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3-(benzenesulfonamido)-N-[4-(2-morpholin-4-ylethyl)phenyl]benzamide
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CID 175657554
4-[[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indene-2-carbonyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The IUPAC name of N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide (CID 155137407) is N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide.
What is the SMILES notation for N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The canonical SMILES for N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(NC(=O)c4ccccc4)cc3)n(CCN3CCOCC3)c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide?
The InChIKey is UKAWXFSVOKZLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N4O6S/c1-26-23-31(24-27(2)36(26)41)51-20-6-9-34-33-15-10-29(40)25-35(33)45(17-16-44-18-21-50-22-19-44)37(34)39(47)43-52(48,49)32-13-11-30(12-14-32)42-38(46)28-7-4-3-5-8-28/h3-5,7-8,10-15,23-25H,6,9,16-22H2,1-2H3,(H,42,46)(H,43,47).
What are the key properties of N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide?
N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide has a molecular weight of 763.74 g/mol, XLogP of 7.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide is sourced from PubChem (CID 155137407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).