N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide

C27H46N2O3S — CID 67863129

IUPACN-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide
SMILESCCCCCCCCCCCOCCCC(=O)Nc1cc(C(=O)NCCCC)ccc1SC
InChIInChI=1S/C27H46N2O3S/c1-4-6-8-9-10-11-12-13-14-20-32-21-15-16-26(30)29-24-22-23(17-18-25(24)33-3)27(31)28-19-7-5-2/h17-18,22H,4-16,19-21H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyKQOOMJFUUGXSLD-UHFFFAOYSA-N
MW478.74 g/mol
LogP7.20
Rot. Bonds20

About N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide

N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide (PubChem CID 67863129) has the molecular formula C27H46N2O3S and a molecular weight of 478.74 g/mol. Its IUPAC name is N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide.

Molecular Properties

Compound NameN-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide
PubChem CID67863129
Molecular FormulaC27H46N2O3S
Molecular Weight478.74 g/mol
Exact Mass478.32
IUPAC NameN-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide
SMILESCCCCCCCCCCCOCCCC(=O)Nc1cc(C(=O)NCCCC)ccc1SC
InChIInChI=1S/C27H46N2O3S/c1-4-6-8-9-10-11-12-13-14-20-32-21-15-16-26(30)29-24-22-23(17-18-25(24)33-3)27(31)28-19-7-5-2/h17-18,22H,4-16,19-21H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyKQOOMJFUUGXSLD-UHFFFAOYSA-N
XLogP7.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 57.20
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

N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide
CID 19813906
N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide
CID 54567207
N-butyl-3-[(4-decoxyphenyl)carbamoylamino]-4-ethylsulfanylbenzamide
CID 67863955
N-(2-cyanophenyl)-4-hexoxybutanamide
CID 43128141
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
2-methoxyethyl 3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzoate
CID 54164272
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940
N-(4-amino-2-chlorophenyl)-4-hexoxybutanamide
CID 28995617
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide?
The IUPAC name of N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide (CID 67863129) is N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide.
What is the SMILES notation for N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide?
The canonical SMILES for N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide is CCCCCCCCCCCOCCCC(=O)Nc1cc(C(=O)NCCCC)ccc1SC.
What is the InChIKey of N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide?
The InChIKey is KQOOMJFUUGXSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O3S/c1-4-6-8-9-10-11-12-13-14-20-32-21-15-16-26(30)29-24-22-23(17-18-25(24)33-3)27(31)28-19-7-5-2/h17-18,22H,4-16,19-21H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide?
N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide has a molecular weight of 478.74 g/mol, XLogP of 7.20, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methylsulfanyl-3-(4-undecoxybutanoylamino)benzamide is sourced from PubChem (CID 67863129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).