N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide

C19H21N3O4S2 — CID 164640099

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide
SMILESCc1cc(-c2cc(S(=O)(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c(C)s2)n[nH]1
InChIInChI=1S/C19H21N3O4S2/c1-11-8-15(21-20-11)18-10-19(13(3)27-18)28(23,24)22-12(2)14-4-5-16-17(9-14)26-7-6-25-16/h4-5,8-10,12,22H,6-7H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyIJKKAHYWXKHQJZ-LBPRGKRZSA-N
MW419.53 g/mol
LogP3.57
Rot. Bonds5

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide (PubChem CID 164640099) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide
PubChem CID164640099
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide
SMILESCc1cc(-c2cc(S(=O)(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c(C)s2)n[nH]1
InChIInChI=1S/C19H21N3O4S2/c1-11-8-15(21-20-11)18-10-19(13(3)27-18)28(23,24)22-12(2)14-4-5-16-17(9-14)26-7-6-25-16/h4-5,8-10,12,22H,6-7H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyIJKKAHYWXKHQJZ-LBPRGKRZSA-N
XLogP3.57
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide (CID 164640099) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide is Cc1cc(-c2cc(S(=O)(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c(C)s2)n[nH]1.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide?
The InChIKey is IJKKAHYWXKHQJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-11-8-15(21-20-11)18-10-19(13(3)27-18)28(23,24)22-12(2)14-4-5-16-17(9-14)26-7-6-25-16/h4-5,8-10,12,22H,6-7H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide has a molecular weight of 419.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 164640099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).