1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

C13H16Cl2N2O3S — CID 3752352

IUPAC1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2N2O3S/c1-10(18)16-3-2-4-17(6-5-16)21(19,20)13-8-11(14)7-12(15)9-13/h7-9H,2-6H2,1H3
InChIKeyRSMHOQPGFKDADL-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.24
Rot. Bonds2

About 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 3752352) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID3752352
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2N2O3S/c1-10(18)16-3-2-4-17(6-5-16)21(19,20)13-8-11(14)7-12(15)9-13/h7-9H,2-6H2,1H3
InChIKeyRSMHOQPGFKDADL-UHFFFAOYSA-N
XLogP2.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126
1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 26544769
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 136578087
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
2-(2,6-dichlorophenyl)-1-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24944563
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
1-[4-(3-fluoro-5-hydroxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 154866656

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 3752352) is 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is RSMHOQPGFKDADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-10(18)16-3-2-4-17(6-5-16)21(19,20)13-8-11(14)7-12(15)9-13/h7-9H,2-6H2,1H3.
What are the key properties of 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone?
1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 351.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 3752352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).