(3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide

C23H35N3O5S — CID 40932489

IUPAC(3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCCOC(C)C)CC3=O)cc2)CC1
InChIInChI=1S/C23H35N3O5S/c1-17(2)31-14-4-11-24-23(28)19-15-22(27)26(16-19)20-5-7-21(8-6-20)32(29,30)25-12-9-18(3)10-13-25/h5-8,17-19H,4,9-16H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyCKUQPSDVSYRBBR-IBGZPJMESA-N
MW465.62 g/mol
LogP2.39
Rot. Bonds9

About (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide

(3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide (PubChem CID 40932489) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
PubChem CID40932489
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Name(3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
SMILESCC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCCOC(C)C)CC3=O)cc2)CC1
InChIInChI=1S/C23H35N3O5S/c1-17(2)31-14-4-11-24-23(28)19-15-22(27)26(16-19)20-5-7-21(8-6-20)32(29,30)25-12-9-18(3)10-13-25/h5-8,17-19H,4,9-16H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyCKUQPSDVSYRBBR-IBGZPJMESA-N
XLogP2.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(cyanomethyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 9402641
(3R)-1-(4-ethylphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 9390100
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 2174553
1-(4-bromophenyl)sulfonyl-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 126235408
1-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 7449963
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 91681503
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118
N-butyl-1-[4-(4-methylpiperidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189917
N-(2-methoxyethyl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189925
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 108792356
(3S)-N-(2-carbamoylphenyl)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 40965754
N-(3-methoxypropyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46109954

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide (CID 40932489) is (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide is CC1CCN(S(=O)(=O)c2ccc(N3C[C@@H](C(=O)NCCCOC(C)C)CC3=O)cc2)CC1.
What is the InChIKey of (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
The InChIKey is CKUQPSDVSYRBBR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-17(2)31-14-4-11-24-23(28)19-15-22(27)26(16-19)20-5-7-21(8-6-20)32(29,30)25-12-9-18(3)10-13-25/h5-8,17-19H,4,9-16H2,1-3H3,(H,24,28)/t19-/m0/s1.
What are the key properties of (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide?
(3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 40932489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).