N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide

C18H24N2O2S2 — CID 11508844

IUPACN-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C18H24N2O2S2/c1-13(2)24(21,22)19-18-11-20(3)10-17(18)15-6-4-14(5-7-15)16-8-9-23-12-16/h4-9,12-13,17-19H,10-11H2,1-3H3/t17-,18+/m1/s1
InChIKeyORDRYCIREMWXQH-MSOLQXFVSA-N
MW364.54 g/mol
LogP3.14
Rot. Bonds5

About N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide

N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11508844) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11508844
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC NameN-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C18H24N2O2S2/c1-13(2)24(21,22)19-18-11-20(3)10-17(18)15-6-4-14(5-7-15)16-8-9-23-12-16/h4-9,12-13,17-19H,10-11H2,1-3H3/t17-,18+/m1/s1
InChIKeyORDRYCIREMWXQH-MSOLQXFVSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide (CID 11508844) is N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is ORDRYCIREMWXQH-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-13(2)24(21,22)19-18-11-20(3)10-17(18)15-6-4-14(5-7-15)16-8-9-23-12-16/h4-9,12-13,17-19H,10-11H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 364.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-methyl-4-(4-thiophen-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11508844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).