3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate

C22H31NO5S2 — CID 10527683

IUPAC3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCN(C(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H31NO5S2/c1-16(2)23(29(24,25)22-19(5)14-18(4)15-20(22)6)12-7-13-28-30(26,27)21-10-8-17(3)9-11-21/h8-11,14-16H,7,12-13H2,1-6H3
InChIKeyUVWBQSGQKHGWKJ-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.11
Rot. Bonds9

About 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate

3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate (PubChem CID 10527683) has the molecular formula C22H31NO5S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate
PubChem CID10527683
Molecular FormulaC22H31NO5S2
Molecular Weight453.63 g/mol
Exact Mass453.16
IUPAC Name3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCN(C(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H31NO5S2/c1-16(2)23(29(24,25)22-19(5)14-18(4)15-20(22)6)12-7-13-28-30(26,27)21-10-8-17(3)9-11-21/h8-11,14-16H,7,12-13H2,1-6H3
InChIKeyUVWBQSGQKHGWKJ-UHFFFAOYSA-N
XLogP4.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

838 D
CID 198160
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CID 10905672
p-Toluenesulfonamide, N-(2-hydroxyethyl)-N-methyl-, p-toluenesulfonate
CID 101216
Cis-1-tosyl-2-tosyloxymethyl-3-(trifluoromethyl)aziridine
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4-{4-[(diethylamino)sulfonyl]benzyl}-N,N-diethylbenzenesulfonamide
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2,4-Dimethyl-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915429
[(E)-4-[1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepin-4-yl]but-3-enyl] 4-methylbenzenesulfonate
CID 11698582
[1-(4-Methylphenyl)sulfonylpiperidin-4-yl] 4-methylbenzenesulfonate
CID 13607946
3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate), (3S)-
CID 44248020
3-[(4-Methylbenzene-1-sulfonyl)amino]propyl 4-methylbenzene-1-sulfonate
CID 352934
1,4-Bis(2,4-dimethylbenzenesulfonyl)-1,4-diazepane
CID 994310

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate (CID 10527683) is 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCN(C(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate?
The InChIKey is UVWBQSGQKHGWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S2/c1-16(2)23(29(24,25)22-19(5)14-18(4)15-20(22)6)12-7-13-28-30(26,27)21-10-8-17(3)9-11-21/h8-11,14-16H,7,12-13H2,1-6H3.
What are the key properties of 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate?
3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate has a molecular weight of 453.63 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-(2,4,6-trimethylphenyl)sulfonylamino]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10527683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).