(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide

C25H31N3O4S — CID 92706434

IUPAC(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
SMILESCC[C@@H](C(=O)NCc1ccccc1OC)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C25H31N3O4S/c1-3-22(25(29)26-18-20-9-5-6-10-24(20)32-2)28-16-13-19-17-21(11-12-23(19)28)33(30,31)27-14-7-4-8-15-27/h5-6,9-13,16-17,22H,3-4,7-8,14-15,18H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyPUKMHQGFZJJFBP-QFIPXVFZSA-N
MW469.61 g/mol
LogP4.09
Rot. Bonds8

About (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide

(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide (PubChem CID 92706434) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
PubChem CID92706434
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
SMILESCC[C@@H](C(=O)NCc1ccccc1OC)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C25H31N3O4S/c1-3-22(25(29)26-18-20-9-5-6-10-24(20)32-2)28-16-13-19-17-21(11-12-23(19)28)33(30,31)27-14-7-4-8-15-27/h5-6,9-13,16-17,22H,3-4,7-8,14-15,18H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyPUKMHQGFZJJFBP-QFIPXVFZSA-N
XLogP4.09
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 92706435
N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide
CID 20919093
2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 20919118
2-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20919077
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286
5-(azepan-1-ylsulfonyl)-N-[(2-ethoxyphenyl)methyl]-2-methoxybenzamide
CID 30380560
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636856
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751327
N-[(2-methoxyphenyl)methyl]-6-piperidin-1-ylsulfonylquinolin-2-amine
CID 50759706
(2R)-N-cyclopropyl-2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)propanamide
CID 92723149
2-(3,3-dimethyl-2-oxo-5-piperidin-1-ylsulfonylindol-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 22583332
(3R)-N-[(2-ethoxyphenyl)methyl]-1-(1-ethylindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92751320

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide?
The IUPAC name of (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide (CID 92706434) is (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide?
The canonical SMILES for (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide is CC[C@@H](C(=O)NCc1ccccc1OC)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide?
The InChIKey is PUKMHQGFZJJFBP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-22(25(29)26-18-20-9-5-6-10-24(20)32-2)28-16-13-19-17-21(11-12-23(19)28)33(30,31)27-14-7-4-8-15-27/h5-6,9-13,16-17,22H,3-4,7-8,14-15,18H2,1-2H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide?
(2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide has a molecular weight of 469.61 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-methoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylindol-1-yl)butanamide is sourced from PubChem (CID 92706434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).