[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

C26H26F3N3O6S2 — CID 135125504

IUPAC[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCN2S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H26F3N3O6S2/c1-18-4-12-24(13-5-18)40(36,37)38-17-22-3-2-16-32(22)39(34,35)23-14-10-21(11-15-23)31-25(33)30-20-8-6-19(7-9-20)26(27,28)29/h4-15,22H,2-3,16-17H2,1H3,(H2,30,31,33)
InChIKeyDBQNRUMELQCHPL-UHFFFAOYSA-N
MW597.64 g/mol
LogP5.22
Rot. Bonds8

About [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 135125504) has the molecular formula C26H26F3N3O6S2 and a molecular weight of 597.64 g/mol. Its IUPAC name is [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID135125504
Molecular FormulaC26H26F3N3O6S2
Molecular Weight597.64 g/mol
Exact Mass597.12
IUPAC Name[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCCN2S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H26F3N3O6S2/c1-18-4-12-24(13-5-18)40(36,37)38-17-22-3-2-16-32(22)39(34,35)23-14-10-21(11-15-23)31-25(33)30-20-8-6-19(7-9-20)26(27,28)29/h4-15,22H,2-3,16-17H2,1H3,(H2,30,31,33)
InChIKeyDBQNRUMELQCHPL-UHFFFAOYSA-N
XLogP5.22
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 161255000
1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 178107657
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 139524558
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-(4-chlorophenyl)-3-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41194713
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (CID 135125504) is [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCCN2S(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DBQNRUMELQCHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O6S2/c1-18-4-12-24(13-5-18)40(36,37)38-17-22-3-2-16-32(22)39(34,35)23-14-10-21(11-15-23)31-25(33)30-20-8-6-19(7-9-20)26(27,28)29/h4-15,22H,2-3,16-17H2,1H3,(H2,30,31,33).
What are the key properties of [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 597.64 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135125504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).