(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C18H18ClNO4S — CID 7699907

IUPAC(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18ClNO4S/c19-16-7-3-5-14(11-16)13-24-18(21)15-6-4-8-17(12-15)25(22,23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10,13H2
InChIKeyMSDWBFLJXGYOTP-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.48
Rot. Bonds5

About (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 7699907) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID7699907
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H18ClNO4S/c19-16-7-3-5-14(11-16)13-24-18(21)15-6-4-8-17(12-15)25(22,23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10,13H2
InChIKeyMSDWBFLJXGYOTP-UHFFFAOYSA-N
XLogP3.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 4593615
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
(3,5-dibromo-4-chlorophenyl)methyl 3-(4-benzylpiperidin-1-yl)sulfonylbenzoate
CID 166346000
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 7699907) is (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1cccc(Cl)c1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MSDWBFLJXGYOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-16-7-3-5-14(11-16)13-24-18(21)15-6-4-8-17(12-15)25(22,23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10,13H2.
What are the key properties of (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 379.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7699907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).