4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C20H20N4O4S3 — CID 126842656

IUPAC4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1
InChIInChI=1S/C20H20N4O4S3/c1-30(25,26)23-15-6-4-14(5-7-15)18-13-19(20-3-2-12-29-20)24(22-18)16-8-10-17(11-9-16)31(21,27)28/h2-12,19,23H,13H2,1H3,(H2,21,27,28)
InChIKeyBHJLVVWOTQRLCQ-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.12
Rot. Bonds6

About 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 126842656) has the molecular formula C20H20N4O4S3 and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID126842656
Molecular FormulaC20H20N4O4S3
Molecular Weight476.61 g/mol
Exact Mass476.06
IUPAC Name4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1
InChIInChI=1S/C20H20N4O4S3/c1-30(25,26)23-15-6-4-14(5-7-15)18-13-19(20-3-2-12-29-20)24(22-18)16-8-10-17(11-9-16)31(21,27)28/h2-12,19,23H,13H2,1H3,(H2,21,27,28)
InChIKeyBHJLVVWOTQRLCQ-UHFFFAOYSA-N
XLogP3.12
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 126842656) is 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccs3)C2)cc1.
What is the InChIKey of 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is BHJLVVWOTQRLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S3/c1-30(25,26)23-15-6-4-14(5-7-15)18-13-19(20-3-2-12-29-20)24(22-18)16-8-10-17(11-9-16)31(21,27)28/h2-12,19,23H,13H2,1H3,(H2,21,27,28).
What are the key properties of 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 476.61 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 126842656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).