1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide

C23H33N3O4S — CID 96510008

IUPAC1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3cccn3C)CC2)cc1
InChIInChI=1S/C23H33N3O4S/c1-4-30-21-9-11-22(12-10-21)31(28,29)26-16-13-19(14-17-26)23(27)24-18(2)7-8-20-6-5-15-25(20)3/h5-6,9-12,15,18-19H,4,7-8,13-14,16-17H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyRXNBVOBFHITIEX-SFHVURJKSA-N
MW447.60 g/mol
LogP2.96
Rot. Bonds9

About 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide

1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide (PubChem CID 96510008) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide
PubChem CID96510008
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3cccn3C)CC2)cc1
InChIInChI=1S/C23H33N3O4S/c1-4-30-21-9-11-22(12-10-21)31(28,29)26-16-13-19(14-17-26)23(27)24-18(2)7-8-20-6-5-15-25(20)3/h5-6,9-12,15,18-19H,4,7-8,13-14,16-17H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyRXNBVOBFHITIEX-SFHVURJKSA-N
XLogP2.96
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100654629
N-[1-(4-methoxyphenoxy)propan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 133167682
N-[1-(4-bromophenyl)ethyl]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873101
N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46441707
1-(4-ethoxyphenyl)sulfonyl-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 99967818
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 46612216
1-(benzenesulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167037
N-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915615
1-(4-methoxyphenyl)sulfonyl-N-[1-(4-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167697
1-(4-methoxyphenyl)sulfonyl-N-[(2R)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 7248361
N-(3-aminopropyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119404891

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide (CID 96510008) is 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3cccn3C)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide?
The InChIKey is RXNBVOBFHITIEX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-4-30-21-9-11-22(12-10-21)31(28,29)26-16-13-19(14-17-26)23(27)24-18(2)7-8-20-6-5-15-25(20)3/h5-6,9-12,15,18-19H,4,7-8,13-14,16-17H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide?
1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfonyl-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 96510008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).