5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile

C18H16ClN3O2S — CID 139226325

IUPAC5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCC(C#N)=C(N)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-12-2-5-15(6-3-12)25(23,24)22-9-8-13(11-20)18(21)16-7-4-14(19)10-17(16)22/h2-7,10H,8-9,21H2,1H3
InChIKeyHKXNCLYFHYRJTD-UHFFFAOYSA-N
MW373.87 g/mol
LogP3.44
Rot. Bonds2

About 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile

5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile (PubChem CID 139226325) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile.

Molecular Properties

Compound Name5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
PubChem CID139226325
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2CCC(C#N)=C(N)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-12-2-5-15(6-3-12)25(23,24)22-9-8-13(11-20)18(21)16-7-4-14(19)10-17(16)22/h2-7,10H,8-9,21H2,1H3
InChIKeyHKXNCLYFHYRJTD-UHFFFAOYSA-N
XLogP3.44
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine
CID 139226330
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 12646133
1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-5-amine
CID 28707138
6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine
CID 118099866
7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487
2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanamine
CID 14916960
4-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 20962746
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine
CID 22636747
4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
CID 56646494

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile?
The IUPAC name of 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile (CID 139226325) is 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile.
What is the SMILES notation for 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile?
The canonical SMILES for 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile is Cc1ccc(S(=O)(=O)N2CCC(C#N)=C(N)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile?
The InChIKey is HKXNCLYFHYRJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-12-2-5-15(6-3-12)25(23,24)22-9-8-13(11-20)18(21)16-7-4-14(19)10-17(16)22/h2-7,10H,8-9,21H2,1H3.
What are the key properties of 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile?
5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile has a molecular weight of 373.87 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile is sourced from PubChem (CID 139226325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).