2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide

C18H22N2O3S2 — CID 47064929

IUPAC2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cccc(C(=O)N3CCCC3)c2)c(C)s1
InChIInChI=1S/C18H22N2O3S2/c1-13-10-17(14(2)24-13)25(22,23)19-12-15-6-5-7-16(11-15)18(21)20-8-3-4-9-20/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3
InChIKeyKVEHEQMCCCIJJU-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.08
Rot. Bonds5

About 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide

2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide (PubChem CID 47064929) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide
PubChem CID47064929
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCc2cccc(C(=O)N3CCCC3)c2)c(C)s1
InChIInChI=1S/C18H22N2O3S2/c1-13-10-17(14(2)24-13)25(22,23)19-12-15-6-5-7-16(11-15)18(21)20-8-3-4-9-20/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3
InChIKeyKVEHEQMCCCIJJU-UHFFFAOYSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide (CID 47064929) is 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide is Cc1cc(S(=O)(=O)NCc2cccc(C(=O)N3CCCC3)c2)c(C)s1.
What is the InChIKey of 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide?
The InChIKey is KVEHEQMCCCIJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-13-10-17(14(2)24-13)25(22,23)19-12-15-6-5-7-16(11-15)18(21)20-8-3-4-9-20/h5-7,10-11,19H,3-4,8-9,12H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide?
2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide has a molecular weight of 378.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 47064929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).