(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide

C22H30N2O5S — CID 92648071

IUPAC(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide
SMILESCCOCCCNC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O5S/c1-4-29-16-8-15-23-22(25)17-21(18-11-13-19(28-3)14-12-18)24(2)30(26,27)20-9-6-5-7-10-20/h5-7,9-14,21H,4,8,15-17H2,1-3H3,(H,23,25)/t21-/m0/s1
InChIKeyKEJJUGJBRXOBGL-NRFANRHFSA-N
MW434.56 g/mol
LogP2.99
Rot. Bonds12

About (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide

(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 92648071) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide
PubChem CID92648071
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide
SMILESCCOCCCNC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O5S/c1-4-29-16-8-15-23-22(25)17-21(18-11-13-19(28-3)14-12-18)24(2)30(26,27)20-9-6-5-7-10-20/h5-7,9-14,21H,4,8,15-17H2,1-3H3,(H,23,25)/t21-/m0/s1
InChIKeyKEJJUGJBRXOBGL-NRFANRHFSA-N
XLogP2.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.99
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)-3-[benzenesulfonyl(methyl)amino]-N-(3-hydroxypropyl)-3-(4-methoxyphenyl)propanamide
CID 92647875
(3R)-3-[benzenesulfonyl(methyl)amino]-N-ethyl-3-(4-methoxyphenyl)propanamide
CID 92647848
(3R)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 92647846
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92648113
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 92647883
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(3-ethoxypropyl)acetamide
CID 126138621
(3S)-3-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 92647885
(3S)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)propanamide
CID 92647901
(3S)-3-[benzenesulfonyl(methyl)amino]-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 92647867
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(2-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 92647943
(3R)-3-[benzenesulfonyl(methyl)amino]-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 92647918
(3S)-N-(3-acetamidophenyl)-3-[benzenesulfonyl(methyl)amino]-3-(4-methoxyphenyl)propanamide
CID 92648099

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide (CID 92648071) is (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide is CCOCCCNC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is KEJJUGJBRXOBGL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-4-29-16-8-15-23-22(25)17-21(18-11-13-19(28-3)14-12-18)24(2)30(26,27)20-9-6-5-7-10-20/h5-7,9-14,21H,4,8,15-17H2,1-3H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide?
(3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 434.56 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzenesulfonyl(methyl)amino]-N-(3-ethoxypropyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 92648071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).