N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide

C13H22N2O4S2 — CID 60926017

IUPACN-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1ccc(S(=O)(=O)NCCS(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-11(2)14-10-12-4-6-13(7-5-12)21(18,19)15-8-9-20(3,16)17/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyZOMGPCONTAPPSF-UHFFFAOYSA-N
MW334.46 g/mol
LogP0.51
Rot. Bonds8

About N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide

N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 60926017) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID60926017
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC NameN-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1ccc(S(=O)(=O)NCCS(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O4S2/c1-11(2)14-10-12-4-6-13(7-5-12)21(18,19)15-8-9-20(3,16)17/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyZOMGPCONTAPPSF-UHFFFAOYSA-N
XLogP0.51
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methylaminomethyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54935180
4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227851
N-(2-methylsulfonylethyl)benzenesulfonamide
CID 63090699
2-[4-(2-methylsulfonylethylsulfamoyl)phenyl]ethanethioamide
CID 79185811
N-(1,2-oxazol-3-ylmethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 81178108
N-(1,2-oxazol-5-ylmethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106420018
4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606848
N-(1-cyclopropylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 60823570
4-iodo-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663707
3,4-dichloro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 110359442
N-(2-methylsulfonylethyl)propan-2-amine
CID 60708370
N-(1,2-oxazol-4-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 62902953

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 60926017) is N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide is CC(C)NCc1ccc(S(=O)(=O)NCCS(C)(=O)=O)cc1.
What is the InChIKey of N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is ZOMGPCONTAPPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-11(2)14-10-12-4-6-13(7-5-12)21(18,19)15-8-9-20(3,16)17/h4-7,11,14-15H,8-10H2,1-3H3.
What are the key properties of N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 334.46 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 60926017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).