4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide

C14H13ClN2O2S — CID 102669633

IUPAC4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(CS(=O)c2ccc(N)cc2)c(Cl)c1
InChIInChI=1S/C14H13ClN2O2S/c15-13-7-9(14(17)18)1-2-10(13)8-20(19)12-5-3-11(16)4-6-12/h1-7H,8,16H2,(H2,17,18)
InChIKeyXZSVMVPQGXNTCE-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.33
Rot. Bonds4

About 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide

4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide (PubChem CID 102669633) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide
PubChem CID102669633
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(CS(=O)c2ccc(N)cc2)c(Cl)c1
InChIInChI=1S/C14H13ClN2O2S/c15-13-7-9(14(17)18)1-2-10(13)8-20(19)12-5-3-11(16)4-6-12/h1-7H,8,16H2,(H2,17,18)
InChIKeyXZSVMVPQGXNTCE-UHFFFAOYSA-N
XLogP2.33
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-amino-2-chlorophenyl)sulfinylmethyl]-3-chlorobenzamide
CID 102670797
4-[(4-amino-3-chlorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81201890
(4-carbamoyl-2-chlorophenyl)methyl 4-aminobenzoate
CID 102669562
4-(2-aminopropylsulfinylmethyl)-3-chlorobenzamide
CID 102670778
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-3-fluorobenzamide
CID 81192566
3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]aniline
CID 62647032
(4-carbamoyl-2-chlorophenyl)methyl 5-aminopyridine-2-carboxylate
CID 102669607
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177
4-[(5-amino-2-methoxyphenoxy)methyl]-3-chlorobenzamide
CID 102663136
[3-chloro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670629
(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
CID 102670703
4-(aminomethylsulfinyl)benzamide
CID 68799572

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide?
The IUPAC name of 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide (CID 102669633) is 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide?
The canonical SMILES for 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide is NC(=O)c1ccc(CS(=O)c2ccc(N)cc2)c(Cl)c1.
What is the InChIKey of 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide?
The InChIKey is XZSVMVPQGXNTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-13-7-9(14(17)18)1-2-10(13)8-20(19)12-5-3-11(16)4-6-12/h1-7H,8,16H2,(H2,17,18).
What are the key properties of 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide?
4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide has a molecular weight of 308.79 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)sulfinylmethyl]-3-chlorobenzamide is sourced from PubChem (CID 102669633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).