N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide

C19H21NO3S — CID 101151352

IUPACN-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C2C=CC=C2)[C@@H](O)C2C=CC=C2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-10-12-17(13-11-14)24(22,23)20-18(15-6-2-3-7-15)19(21)16-8-4-5-9-16/h2-13,15-16,18-21H,1H3/t18-,19+/m1/s1
InChIKeyQHZFWIFUVPHGAR-MOPGFXCFSA-N
MW343.45 g/mol
LogP2.49
Rot. Bonds6

About N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide

N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide (PubChem CID 101151352) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
PubChem CID101151352
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC NameN-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C2C=CC=C2)[C@@H](O)C2C=CC=C2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-10-12-17(13-11-14)24(22,23)20-18(15-6-2-3-7-15)19(21)16-8-4-5-9-16/h2-13,15-16,18-21H,1H3/t18-,19+/m1/s1
InChIKeyQHZFWIFUVPHGAR-MOPGFXCFSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]benzenesulfonamide
CID 101151351
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24786515
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide (CID 101151352) is N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C2C=CC=C2)[C@@H](O)C2C=CC=C2)cc1.
What is the InChIKey of N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide?
The InChIKey is QHZFWIFUVPHGAR-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-10-12-17(13-11-14)24(22,23)20-18(15-6-2-3-7-15)19(21)16-8-4-5-9-16/h2-13,15-16,18-21H,1H3/t18-,19+/m1/s1.
What are the key properties of N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide?
N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1,2-di(cyclopenta-2,4-dien-1-yl)-2-hydroxyethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101151352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).