2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid

C16H25ClN2O4S — CID 100820173

IUPAC2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid
SMILESCCN(CC)CCC[C@H](C)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H25ClN2O4S/c1-4-19(5-2)10-6-7-12(3)18-24(22,23)13-8-9-15(17)14(11-13)16(20)21/h8-9,11-12,18H,4-7,10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyRXQONHONQQCPGU-LBPRGKRZSA-N
MW376.91 g/mol
LogP2.83
Rot. Bonds10

About 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid

2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid (PubChem CID 100820173) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid
PubChem CID100820173
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Name2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid
SMILESCCN(CC)CCC[C@H](C)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H25ClN2O4S/c1-4-19(5-2)10-6-7-12(3)18-24(22,23)13-8-9-15(17)14(11-13)16(20)21/h8-9,11-12,18H,4-7,10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyRXQONHONQQCPGU-LBPRGKRZSA-N
XLogP2.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
N-[(2R)-5-(diethylamino)pentan-2-yl]-4-methylbenzenesulfonamide
CID 40537050
N-[5-(diethylamino)pentan-2-yl]-4-phenylbenzenesulfonamide
CID 3679423
N-[(2R)-5-(diethylamino)pentan-2-yl]-4-iodobenzenesulfonamide
CID 98788188
N-[5-(diethylamino)pentan-2-yl]-3-methylbenzenesulfonamide
CID 3732088
N-[(2S)-5-(diethylamino)pentan-2-yl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 7602577
3-bromo-N-[(2S)-5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 8716846
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
4-cyano-N-[(2R)-5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 8000367
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397
5-bromo-4-chloro-N-[5-(diethylamino)pentan-2-yl]thiophene-2-sulfonamide
CID 80577767

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid (CID 100820173) is 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid is CCN(CC)CCC[C@H](C)NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is RXQONHONQQCPGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25ClN2O4S/c1-4-19(5-2)10-6-7-12(3)18-24(22,23)13-8-9-15(17)14(11-13)16(20)21/h8-9,11-12,18H,4-7,10H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid?
2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 376.91 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2S)-5-(diethylamino)pentan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 100820173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).