4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid

C11H11ClN2O4S — CID 62665661

IUPAC4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
SMILESN#CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H11ClN2O4S/c12-9-4-3-8(11(15)16)7-10(9)19(17,18)14-6-2-1-5-13/h3-4,7,14H,1-2,6H2,(H,15,16)
InChIKeyQRWVSSRUNZDVGY-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.62
Rot. Bonds6

About 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid

4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid (PubChem CID 62665661) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
PubChem CID62665661
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Name4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
SMILESN#CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H11ClN2O4S/c12-9-4-3-8(11(15)16)7-10(9)19(17,18)14-6-2-1-5-13/h3-4,7,14H,1-2,6H2,(H,15,16)
InChIKeyQRWVSSRUNZDVGY-UHFFFAOYSA-N
XLogP1.62
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979
4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43323787
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
CID 62667748
5-(3-cyanopropylsulfamoyl)thiophene-3-carboxylic acid
CID 62667746
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
CID 106168195
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
N-butyl-2-chloro-5-propanoylbenzenesulfonamide
CID 39431604
4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
CID 63296325

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid (CID 62665661) is 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid is N#CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid?
The InChIKey is QRWVSSRUNZDVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c12-9-4-3-8(11(15)16)7-10(9)19(17,18)14-6-2-1-5-13/h3-4,7,14H,1-2,6H2,(H,15,16).
What are the key properties of 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid?
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid has a molecular weight of 302.74 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid is sourced from PubChem (CID 62665661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).