(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide

C25H31N3O5S — CID 92751327

IUPAC(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4cccc(OC)c4OC)C3)ccc21
InChIInChI=1S/C25H31N3O5S/c1-4-27-14-12-18-15-21(10-11-22(18)27)34(30,31)28-13-6-8-20(17-28)25(29)26-16-19-7-5-9-23(32-2)24(19)33-3/h5,7,9-12,14-15,20H,4,6,8,13,16-17H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyNKASSBZVMGHMOC-FQEVSTJZSA-N
MW485.61 g/mol
LogP3.40
Rot. Bonds8

About (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 92751327) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
PubChem CID92751327
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
SMILESCCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4cccc(OC)c4OC)C3)ccc21
InChIInChI=1S/C25H31N3O5S/c1-4-27-14-12-18-15-21(10-11-22(18)27)34(30,31)28-13-6-8-20(17-28)25(29)26-16-19-7-5-9-23(32-2)24(19)33-3/h5,7,9-12,14-15,20H,4,6,8,13,16-17H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyNKASSBZVMGHMOC-FQEVSTJZSA-N
XLogP3.40
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751328
(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751320
(3S)-1-(1-ethylindol-5-yl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 92751303
N-[(2,3-dimethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552995
1-(1-ethylindol-5-yl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 20966237
(3S)-N-(3-ethoxypropyl)-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92726167
1-(1-ethylindol-5-yl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 20966244
(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-[3-(4-ethylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92751316
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-[ethyl-(4-methoxyphenyl)sulfamoyl]piperidine-3-carboxamide
CID 93177419
N-[(2,3-dimethoxyphenyl)methyl]-1-[ethyl-(4-methoxyphenyl)sulfamoyl]piperidine-3-carboxamide
CID 22552953
N-[(2,6-dimethoxyphenyl)methyl]-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 133159777

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide (CID 92751327) is (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide is CCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4cccc(OC)c4OC)C3)ccc21.
What is the InChIKey of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NKASSBZVMGHMOC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-4-27-14-12-18-15-21(10-11-22(18)27)34(30,31)28-13-6-8-20(17-28)25(29)26-16-19-7-5-9-23(32-2)24(19)33-3/h5,7,9-12,14-15,20H,4,6,8,13,16-17H2,1-3H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 92751327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).