N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

C20H18ClN3O4S2 — CID 41119150

IUPACN-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H18ClN3O4S2/c1-23(30(26,27)20-5-3-11-29-20)13-19(25)24-17(18-4-2-10-28-18)12-16(22-24)14-6-8-15(21)9-7-14/h2-11,17H,12-13H2,1H3/t17-/m0/s1
InChIKeyGGUNAZWFXDJFQW-KRWDZBQOSA-N
MW463.97 g/mol
LogP3.99
Rot. Bonds6

About N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide

N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 41119150) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
PubChem CID41119150
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC NameN-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H18ClN3O4S2/c1-23(30(26,27)20-5-3-11-29-20)13-19(25)24-17(18-4-2-10-28-18)12-16(22-24)14-6-8-15(21)9-7-14/h2-11,17H,12-13H2,1H3/t17-/m0/s1
InChIKeyGGUNAZWFXDJFQW-KRWDZBQOSA-N
XLogP3.99
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 41119151
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 8965838
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
CID 18124904
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 16524163
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 55387403
2-[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302999
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25035071
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 8007976
N-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4848133
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 55354311

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide (CID 41119150) is N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is CN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is GGUNAZWFXDJFQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c1-23(30(26,27)20-5-3-11-29-20)13-19(25)24-17(18-4-2-10-28-18)12-16(22-24)14-6-8-15(21)9-7-14/h2-11,17H,12-13H2,1H3/t17-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide?
N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 463.97 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 41119150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).