2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid

C12H18N2O4S — CID 93293868

IUPAC2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
SMILESCCC[C@H](C)Nc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-4-8(2)14-11-6-5-9(19(13,17)18)7-10(11)12(15)16/h5-8,14H,3-4H2,1-2H3,(H,15,16)(H2,13,17,18)/t8-/m0/s1
InChIKeyCNELEPQSULXVLF-QMMMGPOBSA-N
MW286.35 g/mol
LogP1.63
Rot. Bonds6

About 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid

2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid (PubChem CID 93293868) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
PubChem CID93293868
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
SMILESCCC[C@H](C)Nc1ccc(S(N)(=O)=O)cc1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-4-8(2)14-11-6-5-9(19(13,17)18)7-10(11)12(15)16/h5-8,14H,3-4H2,1-2H3,(H,15,16)(H2,13,17,18)/t8-/m0/s1
InChIKeyCNELEPQSULXVLF-QMMMGPOBSA-N
XLogP1.63
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397
3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
CID 43745707
2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
CID 132653822
5-(benzylsulfamoyl)-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99984343
5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-2-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99987086
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 46522108
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid (CID 93293868) is 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid is CCC[C@H](C)Nc1ccc(S(N)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid?
The InChIKey is CNELEPQSULXVLF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-4-8(2)14-11-6-5-9(19(13,17)18)7-10(11)12(15)16/h5-8,14H,3-4H2,1-2H3,(H,15,16)(H2,13,17,18)/t8-/m0/s1.
What are the key properties of 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid?
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 93293868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).