N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

C30H28N2O3S — CID 18903472

IUPACN-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)c1
InChIInChI=1S/C30H28N2O3S/c1-20-15-21(2)17-25(16-20)32-30(34)28(22-9-5-4-6-10-22)36-27-14-8-12-24(19-27)31-29(33)23-11-7-13-26(18-23)35-3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)
InChIKeyPFUJSRMYGXIPGW-UHFFFAOYSA-N
MW496.63 g/mol
LogP7.04
Rot. Bonds8

About N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 18903472) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID18903472
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC NameN-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)c1
InChIInChI=1S/C30H28N2O3S/c1-20-15-21(2)17-25(16-20)32-30(34)28(22-9-5-4-6-10-22)36-27-14-8-12-24(19-27)31-29(33)23-11-7-13-26(18-23)35-3/h4-19,28H,1-3H3,(H,31,33)(H,32,34)
InChIKeyPFUJSRMYGXIPGW-UHFFFAOYSA-N
XLogP7.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18903515
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906942
3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912907
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899631
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (CID 18903472) is N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3cc(C)cc(C)c3)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is PFUJSRMYGXIPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-20-15-21(2)17-25(16-20)32-30(34)28(22-9-5-4-6-10-22)36-27-14-8-12-24(19-27)31-29(33)23-11-7-13-26(18-23)35-3/h4-19,28H,1-3H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 496.63 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 18903472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).