N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide

C20H23NO4S — CID 24950668

IUPACN-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc(C#CCN(C[C@H](O)CO)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-5-9-18(10-6-16)4-3-13-21(14-19(23)15-22)26(24,25)20-11-7-17(2)8-12-20/h5-12,19,22-23H,13-15H2,1-2H3/t19-/m0/s1
InChIKeyLXQOEFVOTPRZBT-IBGZPJMESA-N
MW373.47 g/mol
LogP1.70
Rot. Bonds6

About N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide

N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide (PubChem CID 24950668) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
PubChem CID24950668
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc(C#CCN(C[C@H](O)CO)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-5-9-18(10-6-16)4-3-13-21(14-19(23)15-22)26(24,25)20-11-7-17(2)8-12-20/h5-12,19,22-23H,13-15H2,1-2H3/t19-/m0/s1
InChIKeyLXQOEFVOTPRZBT-IBGZPJMESA-N
XLogP1.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.70
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-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135038237
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 162406563
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-(3-ethoxy-2-hydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102326688
CID 162416867
CID 162416867
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 71512182
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62335906
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide (CID 24950668) is N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide is Cc1ccc(C#CCN(C[C@H](O)CO)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide?
The InChIKey is LXQOEFVOTPRZBT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16-5-9-18(10-6-16)4-3-13-21(14-19(23)15-22)26(24,25)20-11-7-17(2)8-12-20/h5-12,19,22-23H,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide?
N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide has a molecular weight of 373.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 24950668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).