N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide

C13H17NO4S — CID 135038237

IUPACN-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC(O)CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-8-14(9-12(16)10-15)19(17,18)13-6-4-11(2)5-7-13/h1,4-7,12,15-16H,8-10H2,2H3
InChIKeyHXCYPJCQJRSWDP-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.03
Rot. Bonds6

About N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide

N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 135038237) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID135038237
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC(O)CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-8-14(9-12(16)10-15)19(17,18)13-6-4-11(2)5-7-13/h1,4-7,12,15-16H,8-10H2,2H3
InChIKeyHXCYPJCQJRSWDP-UHFFFAOYSA-N
XLogP-0.03
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxy-2-hydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102326688
N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
CID 24950668
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11517249
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
4-methyl-N-[(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enyl]-N-prop-2-ynylbenzenesulfonamide
CID 122402009
4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide
CID 101451188
2-[(4-propan-2-ylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274625
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide (CID 135038237) is N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC(O)CO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is HXCYPJCQJRSWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-8-14(9-12(16)10-15)19(17,18)13-6-4-11(2)5-7-13/h1,4-7,12,15-16H,8-10H2,2H3.
What are the key properties of N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide?
N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 283.35 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 135038237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).