1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

C14H19ClN2O3S — CID 3831126

IUPAC1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-11-4-5-13(10-14(11)15)21(19,20)17-7-3-6-16(8-9-17)12(2)18/h4-5,10H,3,6-9H2,1-2H3
InChIKeyIOZJQGPIKZFZNS-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.89
Rot. Bonds2

About 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 3831126) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID3831126
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-11-4-5-13(10-14(11)15)21(19,20)17-7-3-6-16(8-9-17)12(2)18/h4-5,10H,3,6-9H2,1-2H3
InChIKeyIOZJQGPIKZFZNS-UHFFFAOYSA-N
XLogP1.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3752352
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
5-(4-acetylpiperazin-1-yl)sulfonyl-2-methylbenzamide
CID 46406583
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 43816576
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 39636324

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 3831126) is 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is IOZJQGPIKZFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-11-4-5-13(10-14(11)15)21(19,20)17-7-3-6-16(8-9-17)12(2)18/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 330.84 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 3831126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).