[(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone

C24H33N3O3S — CID 41196275

IUPAC[(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
SMILESC[C@@H]1CC[C@H](c2cccn2C)N(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C24H33N3O3S/c1-19-11-12-23(22-10-7-14-25(22)2)27(17-13-19)24(28)20-8-6-9-21(18-20)31(29,30)26-15-4-3-5-16-26/h6-10,14,18-19,23H,3-5,11-13,15-17H2,1-2H3/t19-,23-/m1/s1
InChIKeyOSYFHFGAALDRNX-AUSIDOKSSA-N
MW443.61 g/mol
LogP4.20
Rot. Bonds4

About [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone

[(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 41196275) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID41196275
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name[(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
SMILESC[C@@H]1CC[C@H](c2cccn2C)N(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C24H33N3O3S/c1-19-11-12-23(22-10-7-14-25(22)2)27(17-13-19)24(28)20-8-6-9-21(18-20)31(29,30)26-15-4-3-5-16-26/h6-10,14,18-19,23H,3-5,11-13,15-17H2,1-2H3/t19-,23-/m1/s1
InChIKeyOSYFHFGAALDRNX-AUSIDOKSSA-N
XLogP4.20
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
N-methyl-N-[1-(4-methylcyclohexyl)piperidin-4-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 60604552
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
[2-(aminomethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone
CID 119467046
[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride
CID 119435274
(3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 26004078
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
3-(azepan-1-ylsulfonyl)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 15996952
4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109063450
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 51145477
(2-methyl-2,3-dihydroindol-1-yl)-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 109063460

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone (CID 41196275) is [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone is C[C@@H]1CC[C@H](c2cccn2C)N(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is OSYFHFGAALDRNX-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-19-11-12-23(22-10-7-14-25(22)2)27(17-13-19)24(28)20-8-6-9-21(18-20)31(29,30)26-15-4-3-5-16-26/h6-10,14,18-19,23H,3-5,11-13,15-17H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
[(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 443.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-methyl-2-(1-methylpyrrol-2-yl)azepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 41196275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).