4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide

C20H21ClN4O3S — CID 55721017

IUPAC4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H21ClN4O3S/c1-23-29(27,28)17-7-8-19(21)18(13-17)20(26)25-10-2-9-24(11-12-25)16-5-3-15(14-22)4-6-16/h3-8,13,23H,2,9-12H2,1H3
InChIKeySNXDCIMRMKLXOP-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.47
Rot. Bonds4

About 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide

4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 55721017) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
PubChem CID55721017
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H21ClN4O3S/c1-23-29(27,28)17-7-8-19(21)18(13-17)20(26)25-10-2-9-24(11-12-25)16-5-3-15(14-22)4-6-16/h3-8,13,23H,2,9-12H2,1H3
InChIKeySNXDCIMRMKLXOP-UHFFFAOYSA-N
XLogP2.47
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-cyanophenyl)piperazine-1-carbonyl]-N-methyl-4-piperidin-1-ylbenzenesulfonamide
CID 11442725
N-tert-butyl-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55720454
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
4-chloro-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26696137
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
4-[4-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720739
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55720788
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55721061
4-[4-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720927

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide (CID 55721017) is 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is SNXDCIMRMKLXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-23-29(27,28)17-7-8-19(21)18(13-17)20(26)25-10-2-9-24(11-12-25)16-5-3-15(14-22)4-6-16/h3-8,13,23H,2,9-12H2,1H3.
What are the key properties of 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide?
4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 55721017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).