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

C19H25N3O2S — CID 11595635

IUPACN-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C19H25N3O2S/c1-14(2)25(23,24)21-19-13-22(3)12-18(19)16-8-6-15(7-9-16)17-5-4-10-20-11-17/h4-11,14,18-19,21H,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyMLSAGGODNSGYLO-MOPGFXCFSA-N
MW359.50 g/mol
LogP2.47
Rot. Bonds5

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

N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11595635) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11595635
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC NameN-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C19H25N3O2S/c1-14(2)25(23,24)21-19-13-22(3)12-18(19)16-8-6-15(7-9-16)17-5-4-10-20-11-17/h4-11,14,18-19,21H,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKeyMLSAGGODNSGYLO-MOPGFXCFSA-N
XLogP2.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.47
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-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide (CID 11595635) is N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccnc2)cc1.
What is the InChIKey of N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is MLSAGGODNSGYLO-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-14(2)25(23,24)21-19-13-22(3)12-18(19)16-8-6-15(7-9-16)17-5-4-10-20-11-17/h4-11,14,18-19,21H,12-13H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-1-methyl-4-(4-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 359.50 g/mol, XLogP of 2.47, 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-pyridin-3-ylphenyl)pyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11595635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).