(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate

C20H29N2O5S- — CID 9402257

IUPAC(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)[O-]
InChIInChI=1S/C20H30N2O5S/c1-14(2)12-18(20(24)25)21-19(23)15-8-7-11-17(13-15)28(26,27)22(3)16-9-5-4-6-10-16/h7-8,11,13-14,16,18H,4-6,9-10,12H2,1-3H3,(H,21,23)(H,24,25)/p-1/t18-/m0/s1
InChIKeyHHULYIVPCGNGPI-SFHVURJKSA-M
MW409.53 g/mol
LogP1.53
Rot. Bonds8

About (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate

(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate (PubChem CID 9402257) has the molecular formula C20H29N2O5S- and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
PubChem CID9402257
Molecular FormulaC20H29N2O5S-
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)[O-]
InChIInChI=1S/C20H30N2O5S/c1-14(2)12-18(20(24)25)21-19(23)15-8-7-11-17(13-15)28(26,27)22(3)16-9-5-4-6-10-16/h7-8,11,13-14,16,18H,4-6,9-10,12H2,1-3H3,(H,21,23)(H,24,25)/p-1/t18-/m0/s1
InChIKeyHHULYIVPCGNGPI-SFHVURJKSA-M
XLogP1.53
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid
CID 9291692
(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 25489125
3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-2-methylpropanoic acid
CID 120687513
3-[cyclohexyl(methyl)sulfamoyl]-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120653199
3-[cyclohexyl(methyl)sulfamoyl]-N-ethoxybenzamide
CID 43048017
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
(2R)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-methylpentanoate
CID 9441550
N-(4-chlorophenyl)-3-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 2666126
(2S)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 7314882
N-(2-amino-1-cyclohexylethyl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide;hydrochloride
CID 119590640
4-[cyclohexyl(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55450487
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 40972763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate (CID 9402257) is (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate?
The InChIKey is HHULYIVPCGNGPI-SFHVURJKSA-M. The full InChI is InChI=1S/C20H30N2O5S/c1-14(2)12-18(20(24)25)21-19(23)15-8-7-11-17(13-15)28(26,27)22(3)16-9-5-4-6-10-16/h7-8,11,13-14,16,18H,4-6,9-10,12H2,1-3H3,(H,21,23)(H,24,25)/p-1/t18-/m0/s1.
What are the key properties of (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate?
(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate has a molecular weight of 409.53 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 9402257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).