N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

C13H22N2O2S — CID 54974110

IUPACN-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCc1ccccc1NS(=O)(=O)CCCNC(C)C
InChIInChI=1S/C13H22N2O2S/c1-11(2)14-9-6-10-18(16,17)15-13-8-5-4-7-12(13)3/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3
InChIKeyCKFRMIVRGVTXEK-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.12
Rot. Bonds7

About N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 54974110) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID54974110
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC NameN-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCc1ccccc1NS(=O)(=O)CCCNC(C)C
InChIInChI=1S/C13H22N2O2S/c1-11(2)14-9-6-10-18(16,17)15-13-8-5-4-7-12(13)3/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3
InChIKeyCKFRMIVRGVTXEK-UHFFFAOYSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-3-pyridinyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106070211
4-[(2-methylphenyl)sulfamoyl]butanoic acid
CID 28513713
N-(1,3-dimethylpyrazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 102806224
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107575659
N-(2,4-dimethylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54974025
N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54971985
N-(4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973645
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106042677
N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106037094
N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107601145
N-[2-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 113093433
N-(2-phenylethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106060179

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 54974110) is N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is Cc1ccccc1NS(=O)(=O)CCCNC(C)C.
What is the InChIKey of N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is CKFRMIVRGVTXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11(2)14-9-6-10-18(16,17)15-13-8-5-4-7-12(13)3/h4-5,7-8,11,14-15H,6,9-10H2,1-3H3.
What are the key properties of N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 270.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 54974110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).