5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide

C16H19NO4S2 — CID 90685872

IUPAC5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(CCCS(=O)(=O)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C16H19NO4S2/c1-13-9-10-14(12-16(13)23(17,20)21)6-5-11-22(18,19)15-7-3-2-4-8-15/h2-4,7-10,12H,5-6,11H2,1H3,(H2,17,20,21)
InChIKeyLIBGQKRJAUHRNT-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.05
Rot. Bonds6

About 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide

5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide (PubChem CID 90685872) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide
PubChem CID90685872
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(CCCS(=O)(=O)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C16H19NO4S2/c1-13-9-10-14(12-16(13)23(17,20)21)6-5-11-22(18,19)15-7-3-2-4-8-15/h2-4,7-10,12H,5-6,11H2,1H3,(H2,17,20,21)
InChIKeyLIBGQKRJAUHRNT-UHFFFAOYSA-N
XLogP2.05
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methyl-3-methylsulfonylphenyl)propan-1-amine
CID 117327499
1-[2-(benzenesulfonyl)ethyl]-4-methylbenzene;ethane
CID 158891776
4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
CID 117355936
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311
5-[2-[2-(2-ethoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide
CID 13106291
2-methyl-5-[2-[1-(2-methylphenoxy)propan-2-ylamino]ethyl]benzenesulfonamide
CID 13106303
5-[2-[[1-(2-methoxyphenoxy)-2-methylpropan-2-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 13106309
2-methylbenzenesulfonamide
CID 6924
2-methyl-5-methylsulfonylbenzenesulfonamide
CID 597880
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
N-(3-amino-4-methylphenyl)-3-phenylpropane-1-sulfonamide
CID 39433050
3-(benzenesulfonamido)-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 18268034

Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide (CID 90685872) is 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide is Cc1ccc(CCCS(=O)(=O)c2ccccc2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide?
The InChIKey is LIBGQKRJAUHRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-13-9-10-14(12-16(13)23(17,20)21)6-5-11-22(18,19)15-7-3-2-4-8-15/h2-4,7-10,12H,5-6,11H2,1H3,(H2,17,20,21).
What are the key properties of 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide?
5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide has a molecular weight of 353.47 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzenesulfonyl)propyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 90685872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).