N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C19H21ClN2O4S — CID 2704820

IUPACN-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H21ClN2O4S/c1-26-17-9-6-15(12-18(17)27(24,25)22-10-2-3-11-22)19(23)21-13-14-4-7-16(20)8-5-14/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,23)
InChIKeyVLQIXVUJCLVPFI-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.06
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2704820) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2704820
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC NameN-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H21ClN2O4S/c1-26-17-9-6-15(12-18(17)27(24,25)22-10-2-3-11-22)19(23)21-13-14-4-7-16(20)8-5-14/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,23)
InChIKeyVLQIXVUJCLVPFI-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2704820) is N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is VLQIXVUJCLVPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-26-17-9-6-15(12-18(17)27(24,25)22-10-2-3-11-22)19(23)21-13-14-4-7-16(20)8-5-14/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 408.91 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2704820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).