N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide

C24H23ClN2O3S — CID 18903534

IUPACN-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(Cl)ccc3C)c2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-15-7-10-18(25)13-22(15)27-23(28)16(2)31-21-6-4-5-19(14-21)26-24(29)17-8-11-20(30-3)12-9-17/h4-14,16H,1-3H3,(H,26,29)(H,27,28)
InChIKeyPZGGVPVAAKPSHY-UHFFFAOYSA-N
MW454.98 g/mol
LogP6.03
Rot. Bonds7

About N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18903534) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18903534
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(Cl)ccc3C)c2)cc1
InChIInChI=1S/C24H23ClN2O3S/c1-15-7-10-18(25)13-22(15)27-23(28)16(2)31-21-6-4-5-19(14-21)26-24(29)17-8-11-20(30-3)12-9-17/h4-14,16H,1-3H3,(H,26,29)(H,27,28)
InChIKeyPZGGVPVAAKPSHY-UHFFFAOYSA-N
XLogP6.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903542
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908142
3-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18904740
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908145
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904113
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
N-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906732
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316839
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309063
N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904112

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide (CID 18903534) is N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(Cl)ccc3C)c2)cc1.
What is the InChIKey of N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is PZGGVPVAAKPSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-15-7-10-18(25)13-22(15)27-23(28)16(2)31-21-6-4-5-19(14-21)26-24(29)17-8-11-20(30-3)12-9-17/h4-14,16H,1-3H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 454.98 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18903534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).