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

C18H21N3O4S2 — CID 97072213

IUPACN-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1
InChIInChI=1S/C18H21N3O4S2/c1-13-7-6-8-14(11-13)18-12-17(19-21(18)27(3,24)25)15-9-4-5-10-16(15)20-26(2,22)23/h4-11,18,20H,12H2,1-3H3/t18-/m1/s1
InChIKeyMKQBCZVYIRUXFZ-GOSISDBHSA-N
MW407.52 g/mol
LogP2.48
Rot. Bonds5

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

N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 97072213) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID97072213
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1
InChIInChI=1S/C18H21N3O4S2/c1-13-7-6-8-14(11-13)18-12-17(19-21(18)27(3,24)25)15-9-4-5-10-16(15)20-26(2,22)23/h4-11,18,20H,12H2,1-3H3/t18-/m1/s1
InChIKeyMKQBCZVYIRUXFZ-GOSISDBHSA-N
XLogP2.48
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(3-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71906254
N-[2-[3-(3-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71946477
N-[2-[2-(furan-2-carbonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71848033
N-[2-[2-(3-fluorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119038813
(3R)-3-(3-methylphenyl)-2-methylsulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole
CID 97072215
N-[2-[(3R)-3-(4-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100654791
N-[3-[2-(benzenesulfonyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71847888
N-[2-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 97072188
N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100655993
N-[2-[(3R)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 97352495
N-[2-[3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 75454338
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 97072213) is N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is Cc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is MKQBCZVYIRUXFZ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-13-7-6-8-14(11-13)18-12-17(19-21(18)27(3,24)25)15-9-4-5-10-16(15)20-26(2,22)23/h4-11,18,20H,12H2,1-3H3/t18-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 407.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 97072213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).