(2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid

C18H28N2O5S — CID 120614682

IUPAC(2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1)C(=O)O
InChIInChI=1S/C18H28N2O5S/c1-5-8-9-15(18(22)23)19-17(21)14-11-10-13(4)16(12-14)26(24,25)20(6-2)7-3/h10-12,15H,5-9H2,1-4H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyIKABIQCSOQTYLY-HNNXBMFYSA-N
MW384.50 g/mol
LogP2.40
Rot. Bonds10

About (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid

(2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid (PubChem CID 120614682) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid
PubChem CID120614682
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name(2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1)C(=O)O
InChIInChI=1S/C18H28N2O5S/c1-5-8-9-15(18(22)23)19-17(21)14-11-10-13(4)16(12-14)26(24,25)20(6-2)7-3/h10-12,15H,5-9H2,1-4H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyIKABIQCSOQTYLY-HNNXBMFYSA-N
XLogP2.40
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-aminohexan-2-yl)-3-(diethylsulfamoyl)-4-methylbenzamide
CID 119668137
N,N-diethyl-2-methyl-5-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2648443
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
3-(diethylsulfamoyl)-N-[2-[di(propan-2-yl)amino]ethyl]-4-methylbenzamide
CID 27231281
3-(diethylsulfamoyl)-4-methyl-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119433491
3-(diethylsulfamoyl)-4-methyl-N-(3-phenylpropyl)benzamide
CID 27647029
3-(diethylsulfamoyl)-4-methyl-N-(4-methylphenyl)benzamide
CID 2876161
3-(diethylsulfamoyl)-N-(3-ethoxypropyl)-4-methylbenzamide
CID 27680531
3-(diethylsulfamoyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide
CID 55595903
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
methyl 2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]-2-methylpropanoate
CID 55609572
2-[[4-(diethylsulfamoyl)benzoyl]amino]-4-methoxybutanoic acid
CID 120702262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid (CID 120614682) is (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid?
The InChIKey is IKABIQCSOQTYLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-5-8-9-15(18(22)23)19-17(21)14-11-10-13(4)16(12-14)26(24,25)20(6-2)7-3/h10-12,15H,5-9H2,1-4H3,(H,19,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid?
(2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid has a molecular weight of 384.50 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]hexanoic acid is sourced from PubChem (CID 120614682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).