4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid

C10H12ClN3O5S — CID 107090234

IUPAC4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H12ClN3O5S/c11-8-5-6(1-2-7(8)9(15)16)20(18,19)14-4-3-13-10(12)17/h1-2,5,14H,3-4H2,(H,15,16)(H3,12,13,17)
InChIKeyMVROLFXWPJTBBY-UHFFFAOYSA-N
MW321.74 g/mol
LogP-0.02
Rot. Bonds6

About 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid

4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid (PubChem CID 107090234) has the molecular formula C10H12ClN3O5S and a molecular weight of 321.74 g/mol. Its IUPAC name is 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
PubChem CID107090234
Molecular FormulaC10H12ClN3O5S
Molecular Weight321.74 g/mol
Exact Mass321.02
IUPAC Name4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
SMILESNC(=O)NCCNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H12ClN3O5S/c11-8-5-6(1-2-7(8)9(15)16)20(18,19)14-4-3-13-10(12)17/h1-2,5,14H,3-4H2,(H,15,16)(H3,12,13,17)
InChIKeyMVROLFXWPJTBBY-UHFFFAOYSA-N
XLogP-0.02
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-[(3-chloro-4-cyanophenyl)sulfonylamino]ethylurea
CID 112691993
2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-4-(2-ethylsulfinylethylsulfamoyl)benzoic acid
CID 107090287
2-chloro-4-[2-(2-methoxyethoxy)ethylsulfamoyl]benzoic acid
CID 104654540
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 107090153
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]ethylurea
CID 83110624

Frequently Asked Questions

What is the IUPAC name of 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid?
The IUPAC name of 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid (CID 107090234) is 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid is NC(=O)NCCNS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid?
The InChIKey is MVROLFXWPJTBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O5S/c11-8-5-6(1-2-7(8)9(15)16)20(18,19)14-4-3-13-10(12)17/h1-2,5,14H,3-4H2,(H,15,16)(H3,12,13,17).
What are the key properties of 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid?
4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid has a molecular weight of 321.74 g/mol, XLogP of -0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid is sourced from PubChem (CID 107090234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).