2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone

C18H23N3O3S — CID 17423043

IUPAC2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(CC(=O)c3ccc[nH]3)CC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-15-5-7-16(8-6-15)25(23,24)21-11-3-10-20(12-13-21)14-18(22)17-4-2-9-19-17/h2,4-9,19H,3,10-14H2,1H3
InChIKeyNGIQEOCHHKGFNZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone

2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 17423043) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID17423043
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(CC(=O)c3ccc[nH]3)CC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-15-5-7-16(8-6-15)25(23,24)21-11-3-10-20(12-13-21)14-18(22)17-4-2-9-19-17/h2,4-9,19H,3,10-14H2,1H3
InChIKeyNGIQEOCHHKGFNZ-UHFFFAOYSA-N
XLogP1.90
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 43219820
N-ethyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125327
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
N-[(2-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 42000751
1-(1H-pyrrol-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 17445671
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125640
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 110366401
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 26575757
2-(4,4-dimethylazepan-1-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 65282626
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
CID 22333727

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone (CID 17423043) is 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone is Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)c3ccc[nH]3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is NGIQEOCHHKGFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-15-5-7-16(8-6-15)25(23,24)21-11-3-10-20(12-13-21)14-18(22)17-4-2-9-19-17/h2,4-9,19H,3,10-14H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone?
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 361.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 17423043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).