[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone

C17H21N3O3S — CID 110810509

IUPAC[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESCc1cccc(S(=O)(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-14-4-2-5-16(12-14)24(22,23)20-9-3-8-19(10-11-20)17(21)15-6-7-18-13-15/h2,4-7,12-13,18H,3,8-11H2,1H3
InChIKeyWDQDOPNEUJQBBY-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.86
Rot. Bonds3

About [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone

[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 110810509) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID110810509
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESCc1cccc(S(=O)(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)c1
InChIInChI=1S/C17H21N3O3S/c1-14-4-2-5-16(12-14)24(22,23)20-9-3-8-19(10-11-20)17(21)15-6-7-18-13-15/h2,4-7,12-13,18H,3,8-11H2,1H3
InChIKeyWDQDOPNEUJQBBY-UHFFFAOYSA-N
XLogP1.86
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805271
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110805388
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 112823143
[4-(2,4-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810584
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810580
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone (CID 110810509) is [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone is Cc1cccc(S(=O)(=O)N2CCCN(C(=O)c3cc[nH]c3)CC2)c1.
What is the InChIKey of [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is WDQDOPNEUJQBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-14-4-2-5-16(12-14)24(22,23)20-9-3-8-19(10-11-20)17(21)15-6-7-18-13-15/h2,4-7,12-13,18H,3,8-11H2,1H3.
What are the key properties of [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 110810509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).