3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide

C24H30N4O3S2 — CID 2515814

IUPAC3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide
SMILESCSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H30N4O3S2/c1-32-16-13-22(23-25-20-11-4-5-12-21(20)26-23)27-24(29)18-9-8-10-19(17-18)33(30,31)28-14-6-2-3-7-15-28/h4-5,8-12,17,22H,2-3,6-7,13-16H2,1H3,(H,25,26)(H,27,29)/t22-/m0/s1
InChIKeyLWKAXWSNODNUGA-QFIPXVFZSA-N
MW486.66 g/mol
LogP4.35
Rot. Bonds8

About 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide (PubChem CID 2515814) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide
PubChem CID2515814
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide
SMILESCSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H30N4O3S2/c1-32-16-13-22(23-25-20-11-4-5-12-21(20)26-23)27-24(29)18-9-8-10-19(17-18)33(30,31)28-14-6-2-3-7-15-28/h4-5,8-12,17,22H,2-3,6-7,13-16H2,1H3,(H,25,26)(H,27,29)/t22-/m0/s1
InChIKeyLWKAXWSNODNUGA-QFIPXVFZSA-N
XLogP4.35
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(methanesulfonamido)benzamide
CID 46560881
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 41190663
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
N-(1H-benzimidazol-2-ylmethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2333186
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55430343
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1-methylindole-6-carboxamide
CID 86207006
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 60620449
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-fluoropyridine-3-carboxamide
CID 99624788
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5-fluoropyridine-3-carboxamide
CID 99624790

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide (CID 2515814) is 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide is CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide?
The InChIKey is LWKAXWSNODNUGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-32-16-13-22(23-25-20-11-4-5-12-21(20)26-23)27-24(29)18-9-8-10-19(17-18)33(30,31)28-14-6-2-3-7-15-28/h4-5,8-12,17,22H,2-3,6-7,13-16H2,1H3,(H,25,26)(H,27,29)/t22-/m0/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide has a molecular weight of 486.66 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]benzamide is sourced from PubChem (CID 2515814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).