2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate

C16H13ClNO3S- — CID 7230568

IUPAC2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)[O-])NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3S/c17-12-7-5-11(6-8-12)9-18-15(19)10-22-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1
InChIKeyUCBWPJDQXPJJKU-UHFFFAOYSA-M
MW334.80 g/mol
LogP2.11
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate

2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate (PubChem CID 7230568) has the molecular formula C16H13ClNO3S- and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate
PubChem CID7230568
Molecular FormulaC16H13ClNO3S-
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC Name2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)[O-])NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3S/c17-12-7-5-11(6-8-12)9-18-15(19)10-22-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1
InChIKeyUCBWPJDQXPJJKU-UHFFFAOYSA-M
XLogP2.11
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate (CID 7230568) is 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)[O-])NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate?
The InChIKey is UCBWPJDQXPJJKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClNO3S/c17-12-7-5-11(6-8-12)9-18-15(19)10-22-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1.
What are the key properties of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate?
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate has a molecular weight of 334.80 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7230568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).