[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone

C16H21ClN2O4S — CID 110797098

IUPAC[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)cc1Cl
InChIInChI=1S/C16H21ClN2O4S/c1-23-15-6-5-13(11-14(15)17)24(21,22)19-8-2-7-18(9-10-19)16(20)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyNDAZNBFWFGEXKQ-UHFFFAOYSA-N
MW372.87 g/mol
LogP1.98
Rot. Bonds4

About [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone

[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 110797098) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID110797098
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC Name[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)cc1Cl
InChIInChI=1S/C16H21ClN2O4S/c1-23-15-6-5-13(11-14(15)17)24(21,22)19-8-2-7-18(9-10-19)16(20)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyNDAZNBFWFGEXKQ-UHFFFAOYSA-N
XLogP1.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
1-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 1093373
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 2983595
1-[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 126397233
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 126392197
[4-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 55681773
[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 126396443
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 110818768
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 110797098) is [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone is COc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)cc1Cl.
What is the InChIKey of [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is NDAZNBFWFGEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-23-15-6-5-13(11-14(15)17)24(21,22)19-8-2-7-18(9-10-19)16(20)12-3-4-12/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 372.87 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 110797098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).