N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide

C16H21NO3S — CID 60844950

IUPACN-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C1CC1)S(=O)(=O)c1ccc(C#CCO)c(C)c1
InChIInChI=1S/C16H21NO3S/c1-3-10-17(15-7-8-15)21(19,20)16-9-6-14(5-4-11-18)13(2)12-16/h6,9,12,15,18H,3,7-8,10-11H2,1-2H3
InChIKeyLNUBZYVROWFBDW-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.90
Rot. Bonds5

About N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide

N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide (PubChem CID 60844950) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide
PubChem CID60844950
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C1CC1)S(=O)(=O)c1ccc(C#CCO)c(C)c1
InChIInChI=1S/C16H21NO3S/c1-3-10-17(15-7-8-15)21(19,20)16-9-6-14(5-4-11-18)13(2)12-16/h6,9,12,15,18H,3,7-8,10-11H2,1-2H3
InChIKeyLNUBZYVROWFBDW-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60845310
4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
CID 61455678
3-[2-methyl-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60973951
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61112985
4-cyano-N-cyclopropyl-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 106833564
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 43270265

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide (CID 60844950) is N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide is CCCN(C1CC1)S(=O)(=O)c1ccc(C#CCO)c(C)c1.
What is the InChIKey of N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide?
The InChIKey is LNUBZYVROWFBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-10-17(15-7-8-15)21(19,20)16-9-6-14(5-4-11-18)13(2)12-16/h6,9,12,15,18H,3,7-8,10-11H2,1-2H3.
What are the key properties of N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide?
N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 60844950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).