(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid

C21H27ClN2O4S — CID 154081171

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
SMILESCNCc1ccc(CN([C@H](CC(C)C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-15(2)12-20(21(25)26)24(14-17-6-4-16(5-7-17)13-23-3)29(27,28)19-10-8-18(22)9-11-19/h4-11,15,20,23H,12-14H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyQXWBFADOANOFPJ-HXUWFJFHSA-N
MW438.98 g/mol
LogP3.75
Rot. Bonds10

About (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid

(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid (PubChem CID 154081171) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
PubChem CID154081171
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
SMILESCNCc1ccc(CN([C@H](CC(C)C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-15(2)12-20(21(25)26)24(14-17-6-4-16(5-7-17)13-23-3)29(27,28)19-10-8-18(22)9-11-19/h4-11,15,20,23H,12-14H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyQXWBFADOANOFPJ-HXUWFJFHSA-N
XLogP3.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-acetamidophenyl)methyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 10238477
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-oxopropyl)phenyl]methyl]amino]-4-methylpentanamide
CID 58245604
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-[[[3-(dimethylamino)-2-oxopropyl]amino]methyl]phenyl]methyl]amino]-4-methylpentanamide
CID 67197068
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]-4-methylpentanamide
CID 71462262
(2R)-2-[[4-(methanesulfonamido)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanoic acid
CID 169003191
(2R)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-4-methylpentanamide
CID 86765168
4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 58129247
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 4694815
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid (CID 154081171) is (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid is CNCc1ccc(CN([C@H](CC(C)C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid?
The InChIKey is QXWBFADOANOFPJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-15(2)12-20(21(25)26)24(14-17-6-4-16(5-7-17)13-23-3)29(27,28)19-10-8-18(22)9-11-19/h4-11,15,20,23H,12-14H2,1-3H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid?
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid has a molecular weight of 438.98 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 154081171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).