(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide

C20H20ClN3O3S — CID 71460559

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide
SMILESN#Cc1ccc(CN([C@H](CC2CC2)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3O3S/c21-17-7-9-18(10-8-17)28(26,27)24(19(20(23)25)11-14-1-2-14)13-16-5-3-15(12-22)4-6-16/h3-10,14,19H,1-2,11,13H2,(H2,23,25)/t19-/m1/s1
InChIKeyJOOQSRBIIRLZPE-LJQANCHMSA-N
MW417.92 g/mol
LogP3.06
Rot. Bonds8

About (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide

(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide (PubChem CID 71460559) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide
PubChem CID71460559
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide
SMILESN#Cc1ccc(CN([C@H](CC2CC2)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3O3S/c21-17-7-9-18(10-8-17)28(26,27)24(19(20(23)25)11-14-1-2-14)13-16-5-3-15(12-22)4-6-16/h3-10,14,19H,1-2,11,13H2,(H2,23,25)/t19-/m1/s1
InChIKeyJOOQSRBIIRLZPE-LJQANCHMSA-N
XLogP3.06
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide (CID 71460559) is (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide is N#Cc1ccc(CN([C@H](CC2CC2)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide?
The InChIKey is JOOQSRBIIRLZPE-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c21-17-7-9-18(10-8-17)28(26,27)24(19(20(23)25)11-14-1-2-14)13-16-5-3-15(12-22)4-6-16/h3-10,14,19H,1-2,11,13H2,(H2,23,25)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide?
(2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide has a molecular weight of 417.92 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-3-cyclopropylpropanamide is sourced from PubChem (CID 71460559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).