N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide

C27H27ClN2O4S — CID 18901971

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C27H27ClN2O4S/c1-4-25(27(32)30-22-16-21(28)23(33-2)17-24(22)34-3)35-20-12-8-11-19(15-20)29-26(31)14-13-18-9-6-5-7-10-18/h5-17,25H,4H2,1-3H3,(H,29,31)(H,30,32)/b14-13+
InChIKeyQTSPXHCNCBVGEV-BUHFOSPRSA-N
MW511.04 g/mol
LogP6.52
Rot. Bonds10

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide (PubChem CID 18901971) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
PubChem CID18901971
Molecular FormulaC27H27ClN2O4S
Molecular Weight511.04 g/mol
Exact Mass510.14
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C27H27ClN2O4S/c1-4-25(27(32)30-22-16-21(28)23(33-2)17-24(22)34-3)35-20-12-8-11-19(15-20)29-26(31)14-13-18-9-6-5-7-10-18/h5-17,25H,4H2,1-3H3,(H,29,31)(H,30,32)/b14-13+
InChIKeyQTSPXHCNCBVGEV-BUHFOSPRSA-N
XLogP6.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901944
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 19317292
N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312684
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 18912525
N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308652
N-(2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901830
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715
(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902050
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methoxyphenyl)butanamide
CID 18901133
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909173

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide (CID 18901971) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)/C=C/c2ccccc2)c1)C(=O)Nc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
The InChIKey is QTSPXHCNCBVGEV-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-4-25(27(32)30-22-16-21(28)23(33-2)17-24(22)34-3)35-20-12-8-11-19(15-20)29-26(31)14-13-18-9-6-5-7-10-18/h5-17,25H,4H2,1-3H3,(H,29,31)(H,30,32)/b14-13+.
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide has a molecular weight of 511.04 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18901971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).