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

C26H21N3O4S — CID 1244835

IUPACN-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESO=C(c1ccccc1)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C26H21N3O4S/c30-26(20-8-3-1-4-9-20)29-24(25-12-7-17-33-25)18-23(27-29)19-13-15-21(16-14-19)28-34(31,32)22-10-5-2-6-11-22/h1-17,24,28H,18H2/t24-/m0/s1
InChIKeyLBAOCRMKXWCNGC-DEOSSOPVSA-N
MW471.54 g/mol
LogP5.07
Rot. Bonds6

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

N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 1244835) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID1244835
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC NameN-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESO=C(c1ccccc1)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C26H21N3O4S/c30-26(20-8-3-1-4-9-20)29-24(25-12-7-17-33-25)18-23(27-29)19-13-15-21(16-14-19)28-34(31,32)22-10-5-2-6-11-22/h1-17,24,28H,18H2/t24-/m0/s1
InChIKeyLBAOCRMKXWCNGC-DEOSSOPVSA-N
XLogP5.07
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1039127
N-[4-[(3S)-3-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 41168402
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401
N-[4-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51467165
N-[3-[(3R)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 51701433
(4-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]methanone
CID 40971632
N-[4-[(3R)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1264721
N-[4-[(3R)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1244779
N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 20851872
(2-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 992022
(3-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 7179869
N-[4-[(3R)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043898

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 1244835) is N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is O=C(c1ccccc1)N1N=C(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1c1ccco1.
What is the InChIKey of N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is LBAOCRMKXWCNGC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21N3O4S/c30-26(20-8-3-1-4-9-20)29-24(25-12-7-17-33-25)18-23(27-29)19-13-15-21(16-14-19)28-34(31,32)22-10-5-2-6-11-22/h1-17,24,28H,18H2/t24-/m0/s1.
What are the key properties of N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 471.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 1244835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).