3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide

C12H17ClN2O2S — CID 54904750

IUPAC3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)CC2CC2)cc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-8-11(13)5-10(6-12(8)14)18(16,17)15(2)7-9-3-4-9/h5-6,9H,3-4,7,14H2,1-2H3
InChIKeyGXAWAYLWDBIRGE-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.26
Rot. Bonds4

About 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide

3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 54904750) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide
PubChem CID54904750
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(C)CC2CC2)cc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-8-11(13)5-10(6-12(8)14)18(16,17)15(2)7-9-3-4-9/h5-6,9H,3-4,7,14H2,1-2H3
InChIKeyGXAWAYLWDBIRGE-UHFFFAOYSA-N
XLogP2.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide (CID 54904750) is 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)N(C)CC2CC2)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is GXAWAYLWDBIRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-8-11(13)5-10(6-12(8)14)18(16,17)15(2)7-9-3-4-9/h5-6,9H,3-4,7,14H2,1-2H3.
What are the key properties of 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide?
3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 288.80 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(cyclopropylmethyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 54904750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).