N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C23H28N4O3S — CID 60620449

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c2)C1
InChIInChI=1S/C23H28N4O3S/c1-15-11-16(2)14-27(13-15)31(29,30)19-8-6-7-18(12-19)23(28)24-17(3)22-25-20-9-4-5-10-21(20)26-22/h4-10,12,15-17H,11,13-14H2,1-3H3,(H,24,28)(H,25,26)/t15?,16?,17-/m0/s1
InChIKeyUOXIXCVRYKEUQC-JCYILVPMSA-N
MW440.57 g/mol
LogP3.72
Rot. Bonds5

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 60620449) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID60620449
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c2)C1
InChIInChI=1S/C23H28N4O3S/c1-15-11-16(2)14-27(13-15)31(29,30)19-8-6-7-18(12-19)23(28)24-17(3)22-25-20-9-4-5-10-21(20)26-22/h4-10,12,15-17H,11,13-14H2,1-3H3,(H,24,28)(H,25,26)/t15?,16?,17-/m0/s1
InChIKeyUOXIXCVRYKEUQC-JCYILVPMSA-N
XLogP3.72
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 60620449) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c2)C1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is UOXIXCVRYKEUQC-JCYILVPMSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-11-16(2)14-27(13-15)31(29,30)19-8-6-7-18(12-19)23(28)24-17(3)22-25-20-9-4-5-10-21(20)26-22/h4-10,12,15-17H,11,13-14H2,1-3H3,(H,24,28)(H,25,26)/t15?,16?,17-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 440.57 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 60620449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).