(3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide

C24H34N2O4S — CID 98363690

IUPAC(3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C24H34N2O4S/c1-4-5-6-7-8-17-25-24(27)18-23(20-11-13-21(30-3)14-12-20)26-31(28,29)22-15-9-19(2)10-16-22/h9-16,23,26H,4-8,17-18H2,1-3H3,(H,25,27)/t23-/m0/s1
InChIKeyPCHGYLLDFKXOLJ-QHCPKHFHSA-N
MW446.61 g/mol
LogP4.50
Rot. Bonds13

About (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide

(3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 98363690) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID98363690
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name(3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1
InChIInChI=1S/C24H34N2O4S/c1-4-5-6-7-8-17-25-24(27)18-23(20-11-13-21(30-3)14-12-20)26-31(28,29)22-15-9-19(2)10-16-22/h9-16,23,26H,4-8,17-18H2,1-3H3,(H,25,27)/t23-/m0/s1
InChIKeyPCHGYLLDFKXOLJ-QHCPKHFHSA-N
XLogP4.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-N-octylpropanamide
CID 46371459
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(3R)-3-(furan-2-yl)-N-heptyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 98230566
3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 3618581
N-butyl-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 5124030
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 92698426
3-[(4-methoxyphenyl)sulfonylamino]-N-nonylpropanamide
CID 43052252
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254

Frequently Asked Questions

What is the IUPAC name of (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide (CID 98363690) is (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide is CCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1.
What is the InChIKey of (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is PCHGYLLDFKXOLJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-4-5-6-7-8-17-25-24(27)18-23(20-11-13-21(30-3)14-12-20)26-31(28,29)22-15-9-19(2)10-16-22/h9-16,23,26H,4-8,17-18H2,1-3H3,(H,25,27)/t23-/m0/s1.
What are the key properties of (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide?
(3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 446.61 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-heptyl-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 98363690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).