4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid

C18H25ClN4O7S — CID 18649645

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S.C6H14N2O2/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;7-4-2-1-3-5(8)6(9)10/h1-5,15H,6H2,(H,16,17)(H2,14,18,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyCBKCRNSUIWKDDG-ZSCHJXSPSA-N
MW476.94 g/mol
LogP1.42
Rot. Bonds10

About 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 18649645) has the molecular formula C18H25ClN4O7S and a molecular weight of 476.94 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID18649645
Molecular FormulaC18H25ClN4O7S
Molecular Weight476.94 g/mol
Exact Mass476.11
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S.C6H14N2O2/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;7-4-2-1-3-5(8)6(9)10/h1-5,15H,6H2,(H,16,17)(H2,14,18,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyCBKCRNSUIWKDDG-ZSCHJXSPSA-N
XLogP1.42
TPSA211.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 68522905
CID 68522905
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
2-chloro-4-(furan-2-ylmethylamino)-5-[4-(4-methylpiperazin-1-yl)butanoyl]benzenesulfonamide;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;di(imidazol-1-yl)methanone;2-(4-methylpiperazin-1-yl)ethanamine
CID 159863102
2-chloro-4-(furan-2-ylmethylamino)-5-(imidazole-1-carbonyl)benzenesulfonamide
CID 58344429
4-chloro-2-(furan-2-ylmethylamino)-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 66628217
S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
CID 46853545
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate
CID 162125317
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
CID 68666232

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid (CID 18649645) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid is NCCCC[C@H](N)C(=O)O.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is CBKCRNSUIWKDDG-ZSCHJXSPSA-N. The full InChI is InChI=1S/C12H11ClN2O5S.C6H14N2O2/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;7-4-2-1-3-5(8)6(9)10/h1-5,15H,6H2,(H,16,17)(H2,14,18,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 476.94 g/mol, XLogP of 1.42, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 18649645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).