N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide

C22H25N3O3S — CID 171536260

IUPACN-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)n1ccc2ccccc21
InChIInChI=1S/C22H25N3O3S/c26-22(25-16-13-19-7-3-4-8-21(19)25)23-17-18-9-11-20(12-10-18)29(27,28)24-14-5-1-2-6-15-24/h3-4,7-13,16H,1-2,5-6,14-15,17H2,(H,23,26)
InChIKeyIFVDOIGZVLBTCN-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.96
Rot. Bonds4

About N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide

N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide (PubChem CID 171536260) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide
PubChem CID171536260
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)n1ccc2ccccc21
InChIInChI=1S/C22H25N3O3S/c26-22(25-16-13-19-7-3-4-8-21(19)25)23-17-18-9-11-20(12-10-18)29(27,28)24-14-5-1-2-6-15-24/h3-4,7-13,16H,1-2,5-6,14-15,17H2,(H,23,26)
InChIKeyIFVDOIGZVLBTCN-UHFFFAOYSA-N
XLogP3.96
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]indole-1-carboxamide
CID 171536240
5-fluoro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]indole-1-carboxamide
CID 171536169
5-(nitrosomethyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]indole-1-carboxamide
CID 171536131
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]indole-1-carboxamide
CID 171536234
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
1-naphthalen-2-ylsulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874904
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880
2-oxo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 17248916
2-amino-2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 119272019
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
N-(naphthalen-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 94042960
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide?
The IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide (CID 171536260) is N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide.
What is the SMILES notation for N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide?
The canonical SMILES for N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)n1ccc2ccccc21.
What is the InChIKey of N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide?
The InChIKey is IFVDOIGZVLBTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-22(25-16-13-19-7-3-4-8-21(19)25)23-17-18-9-11-20(12-10-18)29(27,28)24-14-5-1-2-6-15-24/h3-4,7-13,16H,1-2,5-6,14-15,17H2,(H,23,26).
What are the key properties of N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide?
N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]indole-1-carboxamide is sourced from PubChem (CID 171536260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).