(2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium

C18H22ClN2OS+ — CID 2378391

IUPAC(2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium
SMILESCC(C)Sc1ccc(NC(=O)C[NH2+]Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H21ClN2OS/c1-13(2)23-16-9-7-15(8-10-16)21-18(22)12-20-11-14-5-3-4-6-17(14)19/h3-10,13,20H,11-12H2,1-2H3,(H,21,22)/p+1
InChIKeyUXTNFPGNVMLQGD-UHFFFAOYSA-O
MW349.91 g/mol
LogP3.54
Rot. Bonds7

About (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium

(2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium (PubChem CID 2378391) has the molecular formula C18H22ClN2OS+ and a molecular weight of 349.91 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium
PubChem CID2378391
Molecular FormulaC18H22ClN2OS+
Molecular Weight349.91 g/mol
Exact Mass349.11
IUPAC Name(2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium
SMILESCC(C)Sc1ccc(NC(=O)C[NH2+]Cc2ccccc2Cl)cc1
InChIInChI=1S/C18H21ClN2OS/c1-13(2)23-16-9-7-15(8-10-16)21-18(22)12-20-11-14-5-3-4-6-17(14)19/h3-10,13,20H,11-12H2,1-2H3,(H,21,22)/p+1
InChIKeyUXTNFPGNVMLQGD-UHFFFAOYSA-O
XLogP3.54
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115162345
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]azanium
CID 9335413
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
3-amino-3-methyl-N-(4-propan-2-ylsulfanylphenyl)butanamide
CID 115154849
[(1R)-1-(2-chlorophenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9306915
N-(9,10-dioxoanthracen-2-yl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839014
[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9307053
N-(4-propan-2-ylsulfanylphenyl)cyclopropanecarboxamide
CID 110778678
3-amino-2,2-dimethyl-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115154519
2-(2-chloroanilino)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 9098703
(2R)-N-[(2-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 26294215
N-[4-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 23097051

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium?
The IUPAC name of (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium (CID 2378391) is (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium.
What is the SMILES notation for (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium?
The canonical SMILES for (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium is CC(C)Sc1ccc(NC(=O)C[NH2+]Cc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium?
The InChIKey is UXTNFPGNVMLQGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2OS/c1-13(2)23-16-9-7-15(8-10-16)21-18(22)12-20-11-14-5-3-4-6-17(14)19/h3-10,13,20H,11-12H2,1-2H3,(H,21,22)/p+1.
What are the key properties of (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium?
(2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium has a molecular weight of 349.91 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium is sourced from PubChem (CID 2378391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).