(2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid

C19H23N3O5S — CID 100651705

IUPAC(2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid
SMILESCc1cccc([C@H](NC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C(=O)O)c1C
InChIInChI=1S/C19H23N3O5S/c1-12-7-5-10-16(13(12)2)17(18(23)24)21-19(25)20-14-8-6-9-15(11-14)28(26,27)22(3)4/h5-11,17H,1-4H3,(H,23,24)(H2,20,21,25)/t17-/m0/s1
InChIKeyLJVOHGMCOSHAFZ-KRWDZBQOSA-N
MW405.48 g/mol
LogP2.50
Rot. Bonds6

About (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid

(2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid (PubChem CID 100651705) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid
PubChem CID100651705
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid
SMILESCc1cccc([C@H](NC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C(=O)O)c1C
InChIInChI=1S/C19H23N3O5S/c1-12-7-5-10-16(13(12)2)17(18(23)24)21-19(25)20-14-8-6-9-15(11-14)28(26,27)22(3)4/h5-11,17H,1-4H3,(H,23,24)(H2,20,21,25)/t17-/m0/s1
InChIKeyLJVOHGMCOSHAFZ-KRWDZBQOSA-N
XLogP2.50
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)urea
CID 122150681
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)phenyl]urea
CID 52502640
1-[3-(dimethylsulfamoyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 52592042
1-[3-(dimethylsulfamoyl)phenyl]-3-(3,5,7-trimethyl-1-adamantyl)urea
CID 3599813
N-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 18163583
4-amino-N-[3-(dimethylsulfamoyl)phenyl]-3-methoxybutanamide
CID 103154687
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7765713
N-[3-(dimethylsulfamoyl)phenyl]-4-methylsulfonylbenzamide
CID 9093665
N-[3-(dimethylsulfamoyl)phenyl]-4,5-dimethylthiophene-2-carboxamide
CID 31506049
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982096
N-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 41117900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid?
The IUPAC name of (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid (CID 100651705) is (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid?
The canonical SMILES for (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid is Cc1cccc([C@H](NC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C(=O)O)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid?
The InChIKey is LJVOHGMCOSHAFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12-7-5-10-16(13(12)2)17(18(23)24)21-19(25)20-14-8-6-9-15(11-14)28(26,27)22(3)4/h5-11,17H,1-4H3,(H,23,24)(H2,20,21,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid?
(2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid has a molecular weight of 405.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenyl)-2-[[3-(dimethylsulfamoyl)phenyl]carbamoylamino]acetic acid is sourced from PubChem (CID 100651705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).