N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide

C27H30N2O3S — CID 23095715

IUPACN-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCCCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C27H30N2O3S/c1-4-5-18-32-23-14-10-21(11-15-23)28-26(30)20(3)33-24-16-12-22(13-17-24)29-27(31)25-9-7-6-8-19(25)2/h6-17,20H,4-5,18H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyQPEQZIMXXBPOHY-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.55
Rot. Bonds10

About N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide

N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 23095715) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
PubChem CID23095715
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCCCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C27H30N2O3S/c1-4-5-18-32-23-14-10-21(11-15-23)28-26(30)20(3)33-24-16-12-22(13-17-24)29-27(31)25-9-7-6-8-19(25)2/h6-17,20H,4-5,18H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyQPEQZIMXXBPOHY-UHFFFAOYSA-N
XLogP6.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.55
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-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
CID 15165551
(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786084
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4933795
N-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 23099221
N-[4-(2-hydroxyethoxy)phenyl]-2-methylbenzamide
CID 111116241
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 22783140
N-(4-ethoxyphenyl)-2-methylbenzamide
CID 710558
2-methyl-N-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylphenyl]benzamide
CID 19630732
N-[4-(2-aminoethoxy)phenyl]-2-methylbenzamide
CID 28754762
N-(4-butoxyphenyl)-2-propan-2-yloxybenzamide
CID 17045605
6-[[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785664
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 23095715) is N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is CCCCOc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is QPEQZIMXXBPOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-4-5-18-32-23-14-10-21(11-15-23)28-26(30)20(3)33-24-16-12-22(13-17-24)29-27(31)25-9-7-6-8-19(25)2/h6-17,20H,4-5,18H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 462.62 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 23095715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).