2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile

C22H21ClN4O2S — CID 1451710

IUPAC2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1
InChIInChI=1S/C22H21ClN4O2S/c1-16-3-4-17-14-18(15-24)22(25-21(17)13-16)26-9-2-10-27(12-11-26)30(28,29)20-7-5-19(23)6-8-20/h3-8,13-14H,2,9-12H2,1H3
InChIKeyMOTCLFUDZDNQGX-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.97
Rot. Bonds3

About 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile

2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile (PubChem CID 1451710) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile
PubChem CID1451710
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1
InChIInChI=1S/C22H21ClN4O2S/c1-16-3-4-17-14-18(15-24)22(25-21(17)13-16)26-9-2-10-27(12-11-26)30(28,29)20-7-5-19(23)6-8-20/h3-8,13-14H,2,9-12H2,1H3
InChIKeyMOTCLFUDZDNQGX-UHFFFAOYSA-N
XLogP3.97
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
CID 46259642
2-[4-(2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 1451733
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-7-methylquinoline-3-carbonitrile
CID 43812755
2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
CID 110348607
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 110799587
3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 2822709
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 52588474
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 55352164
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline
CID 17455125

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile (CID 1451710) is 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile is Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile?
The InChIKey is MOTCLFUDZDNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-16-3-4-17-14-18(15-24)22(25-21(17)13-16)26-9-2-10-27(12-11-26)30(28,29)20-7-5-19(23)6-8-20/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile?
2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile has a molecular weight of 440.96 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-7-methylquinoline-3-carbonitrile is sourced from PubChem (CID 1451710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).