2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide

C13H20Cl2N2O2S2 — CID 106063814

IUPAC2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCSCCNS(=O)(=O)c1ccc(Cl)c(CNC(C)C)c1Cl
InChIInChI=1S/C13H20Cl2N2O2S2/c1-9(2)16-8-10-11(14)4-5-12(13(10)15)21(18,19)17-6-7-20-3/h4-5,9,16-17H,6-8H2,1-3H3
InChIKeyPIHQBHJISUKIDU-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.13
Rot. Bonds8

About 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide

2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 106063814) has the molecular formula C13H20Cl2N2O2S2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID106063814
Molecular FormulaC13H20Cl2N2O2S2
Molecular Weight371.36 g/mol
Exact Mass370.03
IUPAC Name2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCSCCNS(=O)(=O)c1ccc(Cl)c(CNC(C)C)c1Cl
InChIInChI=1S/C13H20Cl2N2O2S2/c1-9(2)16-8-10-11(14)4-5-12(13(10)15)21(18,19)17-6-7-20-3/h4-5,9,16-17H,6-8H2,1-3H3
InChIKeyPIHQBHJISUKIDU-UHFFFAOYSA-N
XLogP3.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066154
2-bromo-N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106063842
2,4-dichloro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077414
3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327618
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
N-(2-methylsulfanylethyl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 114141304
2-amino-4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63981145
2,4-dichloro-N-(2-ethoxyethyl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106019442
3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085335
4-bromo-2-chloro-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 113238999
2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083183
N-(5-methylsulfanylpentyl)-5-[(propan-2-ylamino)methyl]thiophene-2-sulfonamide
CID 106093680

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 106063814) is 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide is CSCCNS(=O)(=O)c1ccc(Cl)c(CNC(C)C)c1Cl.
What is the InChIKey of 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is PIHQBHJISUKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2S2/c1-9(2)16-8-10-11(14)4-5-12(13(10)15)21(18,19)17-6-7-20-3/h4-5,9,16-17H,6-8H2,1-3H3.
What are the key properties of 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 371.36 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 106063814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).