N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

C21H18ClN3O2S — CID 22775886

IUPACN-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIInChI=1S/C21H18ClN3O2S/c1-14-3-2-4-15(11-14)21(27)24-17-6-8-18(9-7-17)28-13-20(26)25-19-10-5-16(22)12-23-19/h2-12H,13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyDOXFIRXDYASBDA-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.03
Rot. Bonds6

About N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 22775886) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID22775886
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC NameN-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIInChI=1S/C21H18ClN3O2S/c1-14-3-2-4-15(11-14)21(27)24-17-6-8-18(9-7-17)28-13-20(26)25-19-10-5-16(22)12-23-19/h2-12H,13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyDOXFIRXDYASBDA-UHFFFAOYSA-N
XLogP5.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22778750
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775889
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 19298990
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
3-chloro-N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913238
3-chloro-N-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22775712
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299278
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19631271
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19630279
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
3-chloro-N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22781799
N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 22783191

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 22775886) is N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(SCC(=O)Nc3ccc(Cl)cn3)cc2)c1.
What is the InChIKey of N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is DOXFIRXDYASBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-14-3-2-4-15(11-14)21(27)24-17-6-8-18(9-7-17)28-13-20(26)25-19-10-5-16(22)12-23-19/h2-12H,13H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 411.91 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 22775886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).