1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine

C17H22N2O2S — CID 145029124

IUPAC1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCNCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C
InChIInChI=1S/C17H22N2O2S/c1-18-13-17(19(2)3)14-9-11-16(12-10-14)22(20,21)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3
InChIKeySYXQRNFYPPQITN-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.34
Rot. Bonds6

About 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine

1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 145029124) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID145029124
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCNCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C
InChIInChI=1S/C17H22N2O2S/c1-18-13-17(19(2)3)14-9-11-16(12-10-14)22(20,21)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3
InChIKeySYXQRNFYPPQITN-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one
CID 145029205
N,N,N'-trimethyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 22692516
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 51169696
4-[1-(dimethylamino)-2-(methylamino)ethyl]phenol
CID 105448262
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
N,N'-dimethyl-N-(2-methylsulfonylethyl)-1-phenylethane-1,2-diamine
CID 79858682
N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-phenylmethanesulfonamide
CID 112503744
N,N-diethyl-N'-methyl-1-phenylethane-1,2-diamine
CID 43180194
N,N'-dimethyl-1-phenyl-N-propylethane-1,2-diamine
CID 62417944
N-[2-(dimethylamino)-2-phenylethyl]propane-1-sulfonamide
CID 60648817
N'-(ethylsulfamoyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 110620930
4-acetyl-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 4883799

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 145029124) is 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine is CNCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)N(C)C.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is SYXQRNFYPPQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-18-13-17(19(2)3)14-9-11-16(12-10-14)22(20,21)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3.
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine?
1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 318.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 145029124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).