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

C19H23N3O5S2 — CID 96543170

IUPACN-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc(OC)c1
InChIInChI=1S/C19H23N3O5S2/c1-4-29(25,26)22-19(15-8-6-10-17(12-15)27-2)13-18(20-22)14-7-5-9-16(11-14)21-28(3,23)24/h5-12,19,21H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyZDHWEBVWVVLVQN-IBGZPJMESA-N
MW437.54 g/mol
LogP2.57
Rot. Bonds7

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

N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 96543170) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID96543170
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc(OC)c1
InChIInChI=1S/C19H23N3O5S2/c1-4-29(25,26)22-19(15-8-6-10-17(12-15)27-2)13-18(20-22)14-7-5-9-16(11-14)21-28(3,23)24/h5-12,19,21H,4,13H2,1-3H3/t19-/m0/s1
InChIKeyZDHWEBVWVVLVQN-IBGZPJMESA-N
XLogP2.57
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 992072
N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4113904
N-[4-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543094
N-[3-[(3R)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655971
N-[3-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655974
N-[3-[2-butanoyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653596
N-[3-[(3R)-3-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543179
N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99796410
3,5-bis(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 122155650
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036
N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543092

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 96543170) is N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc(OC)c1.
What is the InChIKey of N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is ZDHWEBVWVVLVQN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-4-29(25,26)22-19(15-8-6-10-17(12-15)27-2)13-18(20-22)14-7-5-9-16(11-14)21-28(3,23)24/h5-12,19,21H,4,13H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 437.54 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 96543170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).