[(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium

C15H29N4O2S+ — CID 174621491

IUPAC[(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium
SMILESCNC(NC)[C@H](NC)C([N+](C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H29N4O2S/c1-16-13(14(17-2)18-3)15(19(4,5)6)22(20,21)12-10-8-7-9-11-12/h7-11,13-18H,1-6H3/q+1/t13-,15?/m0/s1
InChIKeyYRHMPSMKLLLZOL-CFMCSPIPSA-N
MW329.49 g/mol
LogP-0.15
Rot. Bonds8

About [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium

[(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium (PubChem CID 174621491) has the molecular formula C15H29N4O2S+ and a molecular weight of 329.49 g/mol. Its IUPAC name is [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium
PubChem CID174621491
Molecular FormulaC15H29N4O2S+
Molecular Weight329.49 g/mol
Exact Mass329.20
IUPAC Name[(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium
SMILESCNC(NC)[C@H](NC)C([N+](C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H29N4O2S/c1-16-13(14(17-2)18-3)15(19(4,5)6)22(20,21)12-10-8-7-9-11-12/h7-11,13-18H,1-6H3/q+1/t13-,15?/m0/s1
InChIKeyYRHMPSMKLLLZOL-CFMCSPIPSA-N
XLogP-0.15
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-2-(methylamino)acetic acid
CID 117037879
1-bromoethylsulfonylbenzene
CID 13411545
1-isocyanoethylsulfonylbenzene
CID 141249336
ethane;methane;N-methylbenzenesulfonamide
CID 159487495
N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512552
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
1-(benzenesulfonyl)ethylsulfanylbenzene
CID 10869623
1-(benzenesulfonyl)-1-chloropropan-2-ol
CID 70438780
1-(benzenesulfonyl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 68510538
N-(1-oxo-1-phenylpropan-2-yl)benzenesulfonamide
CID 13293562
N-(1-phenylethyl)benzenesulfonamide;hydrochloride
CID 70281153

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium?
The IUPAC name of [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium (CID 174621491) is [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium?
The canonical SMILES for [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium is CNC(NC)[C@H](NC)C([N+](C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium?
The InChIKey is YRHMPSMKLLLZOL-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H29N4O2S/c1-16-13(14(17-2)18-3)15(19(4,5)6)22(20,21)12-10-8-7-9-11-12/h7-11,13-18H,1-6H3/q+1/t13-,15?/m0/s1.
What are the key properties of [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium?
[(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium has a molecular weight of 329.49 g/mol, XLogP of -0.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzenesulfonyl)-2,3,3-tris(methylamino)propyl]-trimethylazanium is sourced from PubChem (CID 174621491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).