1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one

C16H23ClN2O5S2 — CID 56513769

IUPAC1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)CC1
InChIInChI=1S/C16H23ClN2O5S2/c1-12(2)16(20)18-7-4-8-19(10-9-18)26(23,24)15-11-13(25(3,21)22)5-6-14(15)17/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyPSIUAIISFUPFCM-UHFFFAOYSA-N
MW422.96 g/mol
LogP1.62
Rot. Bonds4

About 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 56513769) has the molecular formula C16H23ClN2O5S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID56513769
Molecular FormulaC16H23ClN2O5S2
Molecular Weight422.96 g/mol
Exact Mass422.07
IUPAC Name1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)CC1
InChIInChI=1S/C16H23ClN2O5S2/c1-12(2)16(20)18-7-4-8-19(10-9-18)26(23,24)15-11-13(25(3,21)22)5-6-14(15)17/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyPSIUAIISFUPFCM-UHFFFAOYSA-N
XLogP1.62
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
2-methyl-1-[4-[4-(2-methylpropyl)phenyl]sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796956
2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796978
(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265676
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259561
1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
CID 1101755
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 17440483
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796931

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 56513769) is 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is PSIUAIISFUPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S2/c1-12(2)16(20)18-7-4-8-19(10-9-18)26(23,24)15-11-13(25(3,21)22)5-6-14(15)17/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 422.96 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-5-methylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 56513769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).