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

C22H30ClN3O3S — CID 59432814

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(Cc1ccc(CN(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN3O3S/c1-16(2)13-21(22(24)27)26(30(28,29)20-11-9-19(23)10-12-20)15-18-7-5-17(6-8-18)14-25(3)4/h5-12,16,21H,13-15H2,1-4H3,(H2,24,27)/t21-/m1/s1
InChIKeyCUMLBUZZTGRWRY-OAQYLSRUSA-N
MW452.02 g/mol
LogP3.49
Rot. Bonds10

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

(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide (PubChem CID 59432814) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide
PubChem CID59432814
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](C(N)=O)N(Cc1ccc(CN(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN3O3S/c1-16(2)13-21(22(24)27)26(30(28,29)20-11-9-19(23)10-12-20)15-18-7-5-17(6-8-18)14-25(3)4/h5-12,16,21H,13-15H2,1-4H3,(H2,24,27)/t21-/m1/s1
InChIKeyCUMLBUZZTGRWRY-OAQYLSRUSA-N
XLogP3.49
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 53.49
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-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide (CID 59432814) is (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide is CC(C)C[C@H](C(N)=O)N(Cc1ccc(CN(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide?
The InChIKey is CUMLBUZZTGRWRY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30ClN3O3S/c1-16(2)13-21(22(24)27)26(30(28,29)20-11-9-19(23)10-12-20)15-18-7-5-17(6-8-18)14-25(3)4/h5-12,16,21H,13-15H2,1-4H3,(H2,24,27)/t21-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide?
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[(dimethylamino)methyl]phenyl]methyl]amino]-4-methylpentanamide has a molecular weight of 452.02 g/mol, XLogP of 3.49, 10 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)methyl]phenyl]methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 59432814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).