N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C22H27N3O5S — CID 40821110

IUPACN-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C22H27N3O5S/c1-5-7-22(26)25-20(18-13-17(29-2)10-11-21(18)30-3)14-19(23-25)15-8-6-9-16(12-15)24-31(4,27)28/h6,8-13,20,24H,5,7,14H2,1-4H3/t20-/m1/s1
InChIKeyZCIOGJOAQJMVJD-HXUWFJFHSA-N
MW445.54 g/mol
LogP3.55
Rot. Bonds8

About N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 40821110) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID40821110
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C22H27N3O5S/c1-5-7-22(26)25-20(18-13-17(29-2)10-11-21(18)30-3)14-19(23-25)15-8-6-9-16(12-15)24-31(4,27)28/h6,8-13,20,24H,5,7,14H2,1-4H3/t20-/m1/s1
InChIKeyZCIOGJOAQJMVJD-HXUWFJFHSA-N
XLogP3.55
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 16604839
N-[3-[2-butanoyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71847898
N-[3-[2-butanoyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653596
N-[3-[2-acetyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157399
N-[3-[(3R)-2-(2-methoxyacetyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081150
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
N-[3-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 12005788
N-[3-[(3R)-2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40785518
N-[3-[(3R)-3-(2,3-dimethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043958
5-[(3S)-5-[3-(methanesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 51467176
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 40821110) is N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is ZCIOGJOAQJMVJD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-5-7-22(26)25-20(18-13-17(29-2)10-11-21(18)30-3)14-19(23-25)15-8-6-9-16(12-15)24-31(4,27)28/h6,8-13,20,24H,5,7,14H2,1-4H3/t20-/m1/s1.
What are the key properties of N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 40821110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).