3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one

C27H28ClN3O3S — CID 20854834

IUPAC3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1Cl
InChIInChI=1S/C27H28ClN3O3S/c28-25-12-6-3-9-20(25)19-31-26(23-10-4-5-11-24(23)27(31)32)29-21-13-15-22(16-14-21)35(33,34)30-17-7-1-2-8-18-30/h3-6,9-16,26,29H,1-2,7-8,17-19H2
InChIKeyFQANHKSELJZNCP-UHFFFAOYSA-N
MW510.06 g/mol
LogP5.67
Rot. Bonds6

About 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one

3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one (PubChem CID 20854834) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
PubChem CID20854834
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC Name3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1Cl
InChIInChI=1S/C27H28ClN3O3S/c28-25-12-6-3-9-20(25)19-31-26(23-10-4-5-11-24(23)27(31)32)29-21-13-15-22(16-14-21)35(33,34)30-17-7-1-2-8-18-30/h3-6,9-16,26,29H,1-2,7-8,17-19H2
InChIKeyFQANHKSELJZNCP-UHFFFAOYSA-N
XLogP5.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one
CID 20854833
2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one
CID 20866638
3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854808
2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one
CID 20854829
1-(2-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
CID 17257615
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46273492
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
N-[(2-fluorophenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826359
1-[(4-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)iminoindol-2-one
CID 23995208
3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one
CID 19245125

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one (CID 20854834) is 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1Cl.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is FQANHKSELJZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c28-25-12-6-3-9-20(25)19-31-26(23-10-4-5-11-24(23)27(31)32)29-21-13-15-22(16-14-21)35(33,34)30-17-7-1-2-8-18-30/h3-6,9-16,26,29H,1-2,7-8,17-19H2.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one?
3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 510.06 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 20854834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).