N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C22H21N3O5S — CID 41049176

IUPACN-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)cc1
InChIInChI=1S/C22H21N3O5S/c1-29-18-10-8-15(9-11-18)20-14-19(23-25(20)22(26)21-7-4-12-30-21)16-5-3-6-17(13-16)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1
InChIKeyVMUBVHRGSBLQQW-FQEVSTJZSA-N
MW439.49 g/mol
LogP3.65
Rot. Bonds6

About N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 41049176) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID41049176
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)cc1
InChIInChI=1S/C22H21N3O5S/c1-29-18-10-8-15(9-11-18)20-14-19(23-25(20)22(26)21-7-4-12-30-21)16-5-3-6-17(13-16)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1
InChIKeyVMUBVHRGSBLQQW-FQEVSTJZSA-N
XLogP3.65
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 27280825
N-[3-[(3R)-2-(2-methoxyacetyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081150
N-[2-[(3R)-3-(3,5-dimethoxyphenyl)-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663544
N-[3-[(3S)-2-(5-bromofuran-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967931
N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543092
furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 41300687
N-[3-[2-butanoyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653596
N-[3-[(3R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043538
N-[3-[2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 16590143
N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653462
N-[3-[(3R)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150328
N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150327

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 41049176) is N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccco2)cc1.
What is the InChIKey of N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VMUBVHRGSBLQQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-29-18-10-8-15(9-11-18)20-14-19(23-25(20)22(26)21-7-4-12-30-21)16-5-3-6-17(13-16)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 439.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 41049176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).