4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide

C19H21ClN2O2S — CID 120928265

IUPAC4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(Sc3ccccc3Cl)cc2)CCOCC1
InChIInChI=1S/C19H21ClN2O2S/c20-16-3-1-2-4-17(16)25-15-7-5-14(6-8-15)22-18(23)19(13-21)9-11-24-12-10-19/h1-8H,9-13,21H2,(H,22,23)
InChIKeyNYBAKKRZMAUEJH-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.19
Rot. Bonds5

About 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide

4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide (PubChem CID 120928265) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide
PubChem CID120928265
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccc(Sc3ccccc3Cl)cc2)CCOCC1
InChIInChI=1S/C19H21ClN2O2S/c20-16-3-1-2-4-17(16)25-15-7-5-14(6-8-15)22-18(23)19(13-21)9-11-24-12-10-19/h1-8H,9-13,21H2,(H,22,23)
InChIKeyNYBAKKRZMAUEJH-UHFFFAOYSA-N
XLogP4.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]oxane-4-carboxamide
CID 115439018
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590
4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
CID 115439486
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120917692
4-(aminomethyl)-N-[4-(2-methoxyphenoxy)phenyl]oxane-4-carboxamide
CID 120920350
4-(aminomethyl)-N-[3-chloro-4-(methylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926896
4-(aminomethyl)-N-thiophen-3-yloxane-4-carboxamide;hydrochloride
CID 120933240
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-[1-(2-chlorophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918857

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide (CID 120928265) is 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide is NCC1(C(=O)Nc2ccc(Sc3ccccc3Cl)cc2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide?
The InChIKey is NYBAKKRZMAUEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c20-16-3-1-2-4-17(16)25-15-7-5-14(6-8-15)22-18(23)19(13-21)9-11-24-12-10-19/h1-8H,9-13,21H2,(H,22,23).
What are the key properties of 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide has a molecular weight of 376.91 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(2-chlorophenyl)sulfanylphenyl]oxane-4-carboxamide is sourced from PubChem (CID 120928265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).