4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine

C11H17ClN2O3S — CID 144745117

IUPAC4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
SMILESCONc1cc(Cl)ccc1NCCCS(C)(=O)=O
InChIInChI=1S/C11H17ClN2O3S/c1-17-14-11-8-9(12)4-5-10(11)13-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyBYGDNPKABSXFJJ-UHFFFAOYSA-N
MW292.79 g/mol
LogP2.16
Rot. Bonds7

About 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine

4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine (PubChem CID 144745117) has the molecular formula C11H17ClN2O3S and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
PubChem CID144745117
Molecular FormulaC11H17ClN2O3S
Molecular Weight292.79 g/mol
Exact Mass292.06
IUPAC Name4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
SMILESCONc1cc(Cl)ccc1NCCCS(C)(=O)=O
InChIInChI=1S/C11H17ClN2O3S/c1-17-14-11-8-9(12)4-5-10(11)13-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyBYGDNPKABSXFJJ-UHFFFAOYSA-N
XLogP2.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
4-chloro-1-N-ethyl-2-N-methoxybenzene-1,2-diamine
CID 171534963
4-methoxy-2-methyl-N-(3-methylsulfonylpropyl)aniline
CID 55160613
2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
CID 63190667
3-(5-chloro-2-methylanilino)propane-1-sulfonic acid
CID 12544213
2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline
CID 63190712
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline
CID 63190461
2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine (CID 144745117) is 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine is CONc1cc(Cl)ccc1NCCCS(C)(=O)=O.
What is the InChIKey of 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
The InChIKey is BYGDNPKABSXFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O3S/c1-17-14-11-8-9(12)4-5-10(11)13-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine?
4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine has a molecular weight of 292.79 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 144745117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).