N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C18H27N3O4S2 — CID 55805610

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESO=C(NCCNC(=O)C1CCCCC1)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H27N3O4S2/c22-17(14-6-2-1-3-7-14)19-9-10-20-18(23)16-15(8-13-26-16)27(24,25)21-11-4-5-12-21/h8,13-14H,1-7,9-12H2,(H,19,22)(H,20,23)
InChIKeyIETAITLGOXALPG-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.96
Rot. Bonds7

About N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 55805610) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID55805610
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESO=C(NCCNC(=O)C1CCCCC1)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H27N3O4S2/c22-17(14-6-2-1-3-7-14)19-9-10-20-18(23)16-15(8-13-26-16)27(24,25)21-11-4-5-12-21/h8,13-14H,1-7,9-12H2,(H,19,22)(H,20,23)
InChIKeyIETAITLGOXALPG-UHFFFAOYSA-N
XLogP1.96
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 24633424
N-[3-(dimethylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037246
N-(3-butoxypropyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 51338664
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 24566502
N-(1-adamantylmethyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 38028874
N-[2-(4-nitroanilino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55514350
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 78871188
N-(4-aminocyclohexyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 119475088
N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 120829612
tert-butyl 4-[2-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 55991918
N-[3-(methylamino)propyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide;hydrochloride
CID 119431684

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 55805610) is N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is O=C(NCCNC(=O)C1CCCCC1)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is IETAITLGOXALPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c22-17(14-6-2-1-3-7-14)19-9-10-20-18(23)16-15(8-13-26-16)27(24,25)21-11-4-5-12-21/h8,13-14H,1-7,9-12H2,(H,19,22)(H,20,23).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 55805610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).