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

C20H22ClNO4S — CID 2557889

IUPAC(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H22ClNO4S/c21-18-9-5-16(6-10-18)15-26-20(23)17-7-11-19(12-8-17)27(24,25)22-13-3-1-2-4-14-22/h5-12H,1-4,13-15H2
InChIKeyMBWMFTPKPFAUHZ-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.26
Rot. Bonds5

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

(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557889) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2557889
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H22ClNO4S/c21-18-9-5-16(6-10-18)15-26-20(23)17-7-11-19(12-8-17)27(24,25)22-13-3-1-2-4-14-22/h5-12H,1-4,13-15H2
InChIKeyMBWMFTPKPFAUHZ-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

(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate (CID 2557889) is (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is MBWMFTPKPFAUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c21-18-9-5-16(6-10-18)15-26-20(23)17-7-11-19(12-8-17)27(24,25)22-13-3-1-2-4-14-22/h5-12H,1-4,13-15H2.
What are the key properties of (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate?
(4-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 (4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).