N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C20H25N3O4S2 — CID 41058526

IUPACN-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCCS(=O)(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H25N3O4S2/c1-3-14-29(26,27)23-20(17-8-6-5-7-9-17)15-19(21-23)16-10-12-18(13-11-16)22-28(24,25)4-2/h5-13,20,22H,3-4,14-15H2,1-2H3/t20-/m0/s1
InChIKeyVQJKSHNLGWYYAF-FQEVSTJZSA-N
MW435.57 g/mol
LogP3.34
Rot. Bonds8

About N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 41058526) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID41058526
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCCS(=O)(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H25N3O4S2/c1-3-14-29(26,27)23-20(17-8-6-5-7-9-17)15-19(21-23)16-10-12-18(13-11-16)22-28(24,25)4-2/h5-13,20,22H,3-4,14-15H2,1-2H3/t20-/m0/s1
InChIKeyVQJKSHNLGWYYAF-FQEVSTJZSA-N
XLogP3.34
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3968937
N-[4-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543094
N-[4-[(3R)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41029681
N-[4-[(3R)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1264721
N-[4-[3-(2-fluorophenyl)-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5054109
N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043461
N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 5068618
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 7081233
N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 5076103
N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 992109
N-[3-[(3S)-2-(2-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 124886579

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 41058526) is N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCCS(=O)(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is VQJKSHNLGWYYAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-3-14-29(26,27)23-20(17-8-6-5-7-9-17)15-19(21-23)16-10-12-18(13-11-16)22-28(24,25)4-2/h5-13,20,22H,3-4,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 435.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 41058526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).