N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide

C15H21N3O4S3 — CID 9451899

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O4S3/c1-11-15(12(2)17(3)16-11)25(21,22)18(9-14-5-4-7-23-14)13-6-8-24(19,20)10-13/h4-5,7,13H,6,8-10H2,1-3H3/t13-/m0/s1
InChIKeyTUOSLOFUSHCAEY-ZDUSSCGKSA-N
MW403.55 g/mol
LogP1.48
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide

N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide (PubChem CID 9451899) has the molecular formula C15H21N3O4S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide
PubChem CID9451899
Molecular FormulaC15H21N3O4S3
Molecular Weight403.55 g/mol
Exact Mass403.07
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O4S3/c1-11-15(12(2)17(3)16-11)25(21,22)18(9-14-5-4-7-23-14)13-6-8-24(19,20)10-13/h4-5,7,13H,6,8-10H2,1-3H3/t13-/m0/s1
InChIKeyTUOSLOFUSHCAEY-ZDUSSCGKSA-N
XLogP1.48
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide (CID 9451899) is N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide?
The InChIKey is TUOSLOFUSHCAEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O4S3/c1-11-15(12(2)17(3)16-11)25(21,22)18(9-14-5-4-7-23-14)13-6-8-24(19,20)10-13/h4-5,7,13H,6,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide has a molecular weight of 403.55 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-N-(thiophen-2-ylmethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 9451899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).