(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate

C20H22ClNO4S — CID 2557893

IUPAC(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H22ClNO4S/c21-19-8-4-3-7-17(19)15-26-20(23)16-9-11-18(12-10-16)27(24,25)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-15H2
InChIKeySCZLTSXSMFDZPP-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.26
Rot. Bonds5

About (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate

(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557893) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2557893
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H22ClNO4S/c21-19-8-4-3-7-17(19)15-26-20(23)16-9-11-18(12-10-16)27(24,25)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-15H2
InChIKeySCZLTSXSMFDZPP-UHFFFAOYSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4044191
(2-methylphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767619
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2532376
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 3327502
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
furan-2-ylmethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2683146
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate (CID 2557893) is (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is SCZLTSXSMFDZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c21-19-8-4-3-7-17(19)15-26-20(23)16-9-11-18(12-10-16)27(24,25)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-15H2.
What are the key properties of (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 407.92 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).