3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide

C13H21Cl2N3O2S — CID 106054870

IUPAC3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl
InChIInChI=1S/C13H21Cl2N3O2S/c1-9(6-7-18(2)3)17-21(19,20)12-5-4-11(14)10(8-16)13(12)15/h4-5,9,17H,6-8,16H2,1-3H3
InChIKeyPCZFEVZRMGRTKO-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.07
Rot. Bonds7

About 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide

3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide (PubChem CID 106054870) has the molecular formula C13H21Cl2N3O2S and a molecular weight of 354.30 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
PubChem CID106054870
Molecular FormulaC13H21Cl2N3O2S
Molecular Weight354.30 g/mol
Exact Mass353.07
IUPAC Name3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl
InChIInChI=1S/C13H21Cl2N3O2S/c1-9(6-7-18(2)3)17-21(19,20)12-5-4-11(14)10(8-16)13(12)15/h4-5,9,17H,6-8,16H2,1-3H3
InChIKeyPCZFEVZRMGRTKO-UHFFFAOYSA-N
XLogP2.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106079098
3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327618
4-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methoxybenzenesulfonamide
CID 106054924
3-(aminomethyl)-2,4-dichloro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145270
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methylbenzenesulfonamide
CID 106054898
3-(aminomethyl)-2,4-dichloro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068484
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218593
4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 65480832
2-bromo-N-[(2R)-4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 94227411
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
CID 63289077
3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085335

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide (CID 106054870) is 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide is CC(CCN(C)C)NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl.
What is the InChIKey of 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The InChIKey is PCZFEVZRMGRTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl2N3O2S/c1-9(6-7-18(2)3)17-21(19,20)12-5-4-11(14)10(8-16)13(12)15/h4-5,9,17H,6-8,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide has a molecular weight of 354.30 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 106054870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).