N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide

C35H54N2O3S — CID 19813906

IUPACN-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCCCC)ccc2SC)cc1
InChIInChI=1S/C35H54N2O3S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-27-40-31-23-20-29(21-24-31)35(39)37-32-28-30(22-25-33(32)41-3)34(38)36-26-7-5-2/h20-25,28H,4-19,26-27H2,1-3H3,(H,36,38)(H,37,39)
InChIKeyRBOIWSKSOGZAHT-UHFFFAOYSA-N
MW582.90 g/mol
LogP10.05
Rot. Bonds23

About N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide

N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide (PubChem CID 19813906) has the molecular formula C35H54N2O3S and a molecular weight of 582.90 g/mol. Its IUPAC name is N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide
PubChem CID19813906
Molecular FormulaC35H54N2O3S
Molecular Weight582.90 g/mol
Exact Mass582.39
IUPAC NameN-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCCCC)ccc2SC)cc1
InChIInChI=1S/C35H54N2O3S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-27-40-31-23-20-29(21-24-31)35(39)37-32-28-30(22-25-33(32)41-3)34(38)36-26-7-5-2/h20-25,28H,4-19,26-27H2,1-3H3,(H,36,38)(H,37,39)
InChIKeyRBOIWSKSOGZAHT-UHFFFAOYSA-N
XLogP10.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 510.05
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

2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate
CID 54164272
N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide
CID 67863129
3-[(4-decoxybenzoyl)amino]-4-methoxy-N-pentylbenzamide
CID 19813861
N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide
CID 67863955
N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
CID 17196990
4-butoxy-N-hexadecylbenzamide
CID 4936106
3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide
CID 19813902
N-butyl-4-propoxybenzamide
CID 17142951
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
3-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17222708
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
N-(2-methoxyethyl)-4-[(4-pentoxybenzoyl)amino]benzamide
CID 17218273

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide?
The IUPAC name of N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide (CID 19813906) is N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide?
The canonical SMILES for N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCCCC)ccc2SC)cc1.
What is the InChIKey of N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide?
The InChIKey is RBOIWSKSOGZAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O3S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-27-40-31-23-20-29(21-24-31)35(39)37-32-28-30(22-25-33(32)41-3)34(38)36-26-7-5-2/h20-25,28H,4-19,26-27H2,1-3H3,(H,36,38)(H,37,39).
What are the key properties of N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide?
N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide has a molecular weight of 582.90 g/mol, XLogP of 10.05, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide is sourced from PubChem (CID 19813906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).