2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid

C17H14ClNO3S — CID 11439434

IUPAC2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C17H14ClNO3S/c1-11(17(21)22)10-23-15-8-6-14(7-9-15)19-16(20)12-2-4-13(18)5-3-12/h2-9H,1,10H2,(H,19,20)(H,21,22)
InChIKeyXQBHVLKUOZPATA-UHFFFAOYSA-N
MW347.82 g/mol
LogP4.33
Rot. Bonds6

About 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid

2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid (PubChem CID 11439434) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid
PubChem CID11439434
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C17H14ClNO3S/c1-11(17(21)22)10-23-15-8-6-14(7-9-15)19-16(20)12-2-4-13(18)5-3-12/h2-9H,1,10H2,(H,19,20)(H,21,22)
InChIKeyXQBHVLKUOZPATA-UHFFFAOYSA-N
XLogP4.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-(4-chlorophenyl)sulfanylphenyl]benzamide
CID 12734406
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553938
N-(4-chlorophenyl)-4-(methylamino)benzamide
CID 62166017
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
CID 3097680
N-(4-chlorophenyl)-4-(iodomethyl)benzamide
CID 147537522
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
2-(4-chlorophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 738704
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22779188

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid (CID 11439434) is 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid is C=C(CSc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid?
The InChIKey is XQBHVLKUOZPATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c1-11(17(21)22)10-23-15-8-6-14(7-9-15)19-16(20)12-2-4-13(18)5-3-12/h2-9H,1,10H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid?
2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid has a molecular weight of 347.82 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorobenzoyl)amino]phenyl]sulfanylmethyl]prop-2-enoic acid is sourced from PubChem (CID 11439434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).