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

C21H18ClN3O2S — CID 19298990

IUPACN-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Cl)cn3)c2)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-14-5-7-15(8-6-14)21(27)24-17-3-2-4-18(11-17)28-13-20(26)25-19-10-9-16(22)12-23-19/h2-12H,13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyAJWIIRMFTBPJPV-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.03
Rot. Bonds6

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

N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 19298990) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
PubChem CID19298990
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC NameN-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Cl)cn3)c2)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-14-5-7-15(8-6-14)21(27)24-17-3-2-4-18(11-17)28-13-20(26)25-19-10-9-16(22)12-23-19/h2-12H,13H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyAJWIIRMFTBPJPV-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

3-chloro-N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913238
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299278
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907057
2,4-dichloro-N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18912590
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 22775886
8-[[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898946
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
4-methyl-N-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 19298977
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methylbenzamide
CID 19318409
N-(5-chloro-2-pyridinyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 47152631
N-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22778750
N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907055

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (CID 19298990) is N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Cl)cn3)c2)cc1.
What is the InChIKey of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is AJWIIRMFTBPJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-14-5-7-15(8-6-14)21(27)24-17-3-2-4-18(11-17)28-13-20(26)25-19-10-9-16(22)12-23-19/h2-12H,13H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-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-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 19298990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).