N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide

C22H21N3O4S — CID 124886362

IUPACN-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide
SMILESCC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3C)c2)C[C@H]1c1ccco1
InChIInChI=1S/C22H21N3O4S/c1-15-7-3-4-11-22(15)30(27,28)24-18-9-5-8-17(13-18)19-14-20(21-10-6-12-29-21)25(23-19)16(2)26/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1
InChIKeyNHXRTPBPYXBQDG-FQEVSTJZSA-N
MW423.49 g/mol
LogP4.09
Rot. Bonds5

About N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide

N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide (PubChem CID 124886362) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide
PubChem CID124886362
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide
SMILESCC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3C)c2)C[C@H]1c1ccco1
InChIInChI=1S/C22H21N3O4S/c1-15-7-3-4-11-22(15)30(27,28)24-18-9-5-8-17(13-18)19-14-20(21-10-6-12-29-21)25(23-19)16(2)26/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1
InChIKeyNHXRTPBPYXBQDG-FQEVSTJZSA-N
XLogP4.09
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3R)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 51701433
N-[3-[(3R)-2-acetyl-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 97071270
4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7081161
N-[3-[2-(cyclohexanecarbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 18553452
N-[3-[(3S)-2-(5-bromofuran-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967931
N-[3-[2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 16590143
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401
N-[3-[(3S)-3-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 1264833
N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 16801179
N-[2-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40819623
1-[(3S)-3-(furan-2-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135816859
N-[3-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543228

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide (CID 124886362) is N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide is CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3C)c2)C[C@H]1c1ccco1.
What is the InChIKey of N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is NHXRTPBPYXBQDG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-15-7-3-4-11-22(15)30(27,28)24-18-9-5-8-17(13-18)19-14-20(21-10-6-12-29-21)25(23-19)16(2)26/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide?
N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 124886362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).