2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide

C28H49NO2SSn — CID 11060932

IUPAC2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide
SMILESCCCC[Sn](C=C=C[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C)(CCCC)CCCC
InChIInChI=1S/C16H22NO2S.3C4H9.Sn/c1-7-8-15(11(2)3)17-20(18,19)16-13(5)9-12(4)10-14(16)6;3*1-3-4-2;/h1,8-11,15,17H,2-6H3;3*1,3-4H2,2H3;/t7?,15-;;;;/m1..../s1
InChIKeyATLGVLODDUJIRU-MMFCESOJSA-N
MW582.48 g/mol
LogP8.01
Rot. Bonds15

About 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide

2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide (PubChem CID 11060932) has the molecular formula C28H49NO2SSn and a molecular weight of 582.48 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide
PubChem CID11060932
Molecular FormulaC28H49NO2SSn
Molecular Weight582.48 g/mol
Exact Mass583.25
IUPAC Name2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide
SMILESCCCC[Sn](C=C=C[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C)(CCCC)CCCC
InChIInChI=1S/C16H22NO2S.3C4H9.Sn/c1-7-8-15(11(2)3)17-20(18,19)16-13(5)9-12(4)10-14(16)6;3*1-3-4-2;/h1,8-11,15,17H,2-6H3;3*1,3-4H2,2H3;/t7?,15-;;;;/m1..../s1
InChIKeyATLGVLODDUJIRU-MMFCESOJSA-N
XLogP8.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide (CID 11060932) is 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide is CCCC[Sn](C=C=C[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C)(CCCC)CCCC.
What is the InChIKey of 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide?
The InChIKey is ATLGVLODDUJIRU-MMFCESOJSA-N. The full InChI is InChI=1S/C16H22NO2S.3C4H9.Sn/c1-7-8-15(11(2)3)17-20(18,19)16-13(5)9-12(4)10-14(16)6;3*1-3-4-2;/h1,8-11,15,17H,2-6H3;3*1,3-4H2,2H3;/t7?,15-;;;;/m1..../s1.
What are the key properties of 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide has a molecular weight of 582.48 g/mol, XLogP of 8.01, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[(3S)-2-methyl-6-tributylstannylhexa-4,5-dien-3-yl]benzenesulfonamide is sourced from PubChem (CID 11060932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).