N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

C18H23N3O3S2 — CID 55792658

IUPACN-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)N2CCCC2c2ccsc2)cc1
InChIInChI=1S/C18H23N3O3S2/c1-14-4-6-16(7-5-14)26(23,24)20-10-9-19-18(22)21-11-2-3-17(21)15-8-12-25-13-15/h4-8,12-13,17,20H,2-3,9-11H2,1H3,(H,19,22)
InChIKeyUWTFSQBMGKDGFW-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.88
Rot. Bonds6

About N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (PubChem CID 55792658) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
PubChem CID55792658
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)N2CCCC2c2ccsc2)cc1
InChIInChI=1S/C18H23N3O3S2/c1-14-4-6-16(7-5-14)26(23,24)20-10-9-19-18(22)21-11-2-3-17(21)15-8-12-25-13-15/h4-8,12-13,17,20H,2-3,9-11H2,1H3,(H,19,22)
InChIKeyUWTFSQBMGKDGFW-UHFFFAOYSA-N
XLogP2.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019398
(2R)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94053971
(2S)-N-[(4-hydroxyphenyl)methyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94054166
N-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]methanesulfonamide
CID 94117741
(2R)-N-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94030715
(2R)-2-thiophen-3-yl-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 94057824
(2S)-N-(2-oxo-2-piperidin-1-ylethyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94103812
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
N-(cyclopropylmethyl)-3-(2-thiophen-3-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55722221
(2R)-N-[(2S)-1-methoxypropan-2-yl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 97311685
N-(4-methylphenyl)sulfonyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110874698
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021682

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (CID 55792658) is N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)N2CCCC2c2ccsc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The InChIKey is UWTFSQBMGKDGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-14-4-6-16(7-5-14)26(23,24)20-10-9-19-18(22)21-11-2-3-17(21)15-8-12-25-13-15/h4-8,12-13,17,20H,2-3,9-11H2,1H3,(H,19,22).
What are the key properties of N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 55792658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).