(3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide

C21H31N3O4S — CID 92726167

IUPAC(3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)C1
InChIInChI=1S/C21H31N3O4S/c1-3-23-13-10-17-15-19(8-9-20(17)23)29(26,27)24-12-5-7-18(16-24)21(25)22-11-6-14-28-4-2/h8-10,13,15,18H,3-7,11-12,14,16H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyGRARCRFQIFCGMP-SFHVURJKSA-N
MW421.56 g/mol
LogP2.60
Rot. Bonds9

About (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 92726167) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID92726167
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name(3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCOCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)C1
InChIInChI=1S/C21H31N3O4S/c1-3-23-13-10-17-15-19(8-9-20(17)23)29(26,27)24-12-5-7-18(16-24)21(25)22-11-6-14-28-4-2/h8-10,13,15,18H,3-7,11-12,14,16H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyGRARCRFQIFCGMP-SFHVURJKSA-N
XLogP2.60
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.60
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)-1-(1-ethylindol-5-yl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 92751303
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92751316
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 92751290
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92751286
1-(1-ethylindol-5-yl)sulfonyl-N-(2-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 46349864
(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751320
1-(1-ethylindol-5-yl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 20966244
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751328
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 7263242
1-(1-ethylindol-5-yl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 20966237
1-(1-ethylindol-5-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 20966183
(3S)-1-(1-methylindol-5-yl)sulfonyl-N-[3-(4-propylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92765113

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide (CID 92726167) is (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide is CCOCCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(ccn3CC)c2)C1.
What is the InChIKey of (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is GRARCRFQIFCGMP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-23-13-10-17-15-19(8-9-20(17)23)29(26,27)24-12-5-7-18(16-24)21(25)22-11-6-14-28-4-2/h8-10,13,15,18H,3-7,11-12,14,16H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92726167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).