3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate

C17H15ClNO3S- — CID 9322946

IUPAC3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3S/c1-11-5-6-13(17(21)22)8-15(11)19-16(20)10-23-9-12-3-2-4-14(18)7-12/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyKBSVBVWRWFBMKB-UHFFFAOYSA-M
MW348.83 g/mol
LogP2.88
Rot. Bonds6

About 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate

3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate (PubChem CID 9322946) has the molecular formula C17H15ClNO3S- and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Name3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
PubChem CID9322946
Molecular FormulaC17H15ClNO3S-
Molecular Weight348.83 g/mol
Exact Mass348.05
IUPAC Name3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
SMILESCc1ccc(C(=O)[O-])cc1NC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3S/c1-11-5-6-13(17(21)22)8-15(11)19-16(20)10-23-9-12-3-2-4-14(18)7-12/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyKBSVBVWRWFBMKB-UHFFFAOYSA-M
XLogP2.88
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 893713
N-(5-chloro-2-hydroxyphenyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 56581526
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 846748
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 27042111
N-(3-acetylphenyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 2711464
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 9475924
N-(2,4-dichlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 26589848
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 8712604
N-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 18081104
4-methyl-3-(propanoylamino)benzoate
CID 4745923
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate (CID 9322946) is 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate is Cc1ccc(C(=O)[O-])cc1NC(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
The InChIKey is KBSVBVWRWFBMKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClNO3S/c1-11-5-6-13(17(21)22)8-15(11)19-16(20)10-23-9-12-3-2-4-14(18)7-12/h2-8H,9-10H2,1H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate?
3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate has a molecular weight of 348.83 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9322946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).