N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine

C14H21ClN2O2S — CID 62557781

IUPACN'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
SMILESCN(CCNC1CCS(=O)(=O)C1)Cc1ccccc1Cl
InChIInChI=1S/C14H21ClN2O2S/c1-17(10-12-4-2-3-5-14(12)15)8-7-16-13-6-9-20(18,19)11-13/h2-5,13,16H,6-11H2,1H3
InChIKeySIPAYEJUSQEEPS-UHFFFAOYSA-N
MW316.85 g/mol
LogP1.55
Rot. Bonds6

About N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine

N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine (PubChem CID 62557781) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
PubChem CID62557781
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC NameN'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
SMILESCN(CCNC1CCS(=O)(=O)C1)Cc1ccccc1Cl
InChIInChI=1S/C14H21ClN2O2S/c1-17(10-12-4-2-3-5-14(12)15)8-7-16-13-6-9-20(18,19)11-13/h2-5,13,16H,6-11H2,1H3
InChIKeySIPAYEJUSQEEPS-UHFFFAOYSA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62556402
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 55090191
N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374414
N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62554573
N-cyclopropyl-N'-[(2,5-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 65317346
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
N-cyclopropyl-N'-[(2,4-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55002903
(2S)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093688
(2R)-1-[(2-chlorophenyl)methoxy]-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propan-2-ol
CID 2093686
N-[2-(2-bromophenyl)ethyl]-1,1-dioxothiolan-3-amine;hydrochloride
CID 45158528
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
CID 62556064
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine (CID 62557781) is N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine is CN(CCNC1CCS(=O)(=O)C1)Cc1ccccc1Cl.
What is the InChIKey of N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine?
The InChIKey is SIPAYEJUSQEEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-17(10-12-4-2-3-5-14(12)15)8-7-16-13-6-9-20(18,19)11-13/h2-5,13,16H,6-11H2,1H3.
What are the key properties of N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine?
N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine has a molecular weight of 316.85 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62557781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).