(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide

C21H28ClN3O3S — CID 59432818

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN3O3S/c1-15(2)13-20(21(23)26)25(14-16-5-9-18(10-6-16)24(3)4)29(27,28)19-11-7-17(22)8-12-19/h5-12,15,20H,13-14H2,1-4H3,(H2,23,26)/t20-/m1/s1
InChIKeyVTMZJJQHLUJPNO-HXUWFJFHSA-N
MW437.99 g/mol
LogP3.50
Rot. Bonds9

About (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide

(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide (PubChem CID 59432818) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide
PubChem CID59432818
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN3O3S/c1-15(2)13-20(21(23)26)25(14-16-5-9-18(10-6-16)24(3)4)29(27,28)19-11-7-17(22)8-12-19/h5-12,15,20H,13-14H2,1-4H3,(H2,23,26)/t20-/m1/s1
InChIKeyVTMZJJQHLUJPNO-HXUWFJFHSA-N
XLogP3.50
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide (CID 59432818) is (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide is CC(C)C[C@H](C(N)=O)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide?
The InChIKey is VTMZJJQHLUJPNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-15(2)13-20(21(23)26)25(14-16-5-9-18(10-6-16)24(3)4)29(27,28)19-11-7-17(22)8-12-19/h5-12,15,20H,13-14H2,1-4H3,(H2,23,26)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide?
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide has a molecular weight of 437.99 g/mol, XLogP of 3.50, 9 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-(dimethylamino)phenyl]methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 59432818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).