N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide

C17H17NO3S — CID 101479028

IUPACN-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CCO)Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-15-8-10-17(11-9-15)22(20,21)18(12-5-13-19)14-16-6-3-2-4-7-16/h2-4,6-11,19H,13-14H2,1H3
InChIKeyNDXVIIOAUATMKY-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.14
Rot. Bonds4

About N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide

N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide (PubChem CID 101479028) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
PubChem CID101479028
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CCO)Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-15-8-10-17(11-9-15)22(20,21)18(12-5-13-19)14-16-6-3-2-4-7-16/h2-4,6-11,19H,13-14H2,1H3
InChIKeyNDXVIIOAUATMKY-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide
CID 101416823
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 102582934
N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide
CID 129127567
N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
CID 135069917
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
benzoic acid;but-2-yne-1,4-diol;4-methylbenzenesulfonic acid
CID 71347119

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide (CID 101479028) is N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#CCO)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The InChIKey is NDXVIIOAUATMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-15-8-10-17(11-9-15)22(20,21)18(12-5-13-19)14-16-6-3-2-4-7-16/h2-4,6-11,19H,13-14H2,1H3.
What are the key properties of N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 101479028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).