2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate

C19H21Cl3N2O5S2 — CID 132540243

IUPAC2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C19H21Cl3N2O5S2/c1-14-7-9-16(10-8-14)30(25,26)24-12-11-17(18(24)15-5-3-2-4-6-15)23-31(27,28)29-13-19(20,21)22/h2-10,17-18,23H,11-13H2,1H3/t17-,18+/m1/s1
InChIKeyDWUVNINBJUUNFR-MSOLQXFVSA-N
MW527.88 g/mol
LogP3.72
Rot. Bonds7

About 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate

2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate (PubChem CID 132540243) has the molecular formula C19H21Cl3N2O5S2 and a molecular weight of 527.88 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate
PubChem CID132540243
Molecular FormulaC19H21Cl3N2O5S2
Molecular Weight527.88 g/mol
Exact Mass526.00
IUPAC Name2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C19H21Cl3N2O5S2/c1-14-7-9-16(10-8-14)30(25,26)24-12-11-17(18(24)15-5-3-2-4-6-15)23-31(27,28)29-13-19(20,21)22/h2-10,17-18,23H,11-13H2,1H3/t17-,18+/m1/s1
InChIKeyDWUVNINBJUUNFR-MSOLQXFVSA-N
XLogP3.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
4-chloro-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine
CID 75025080
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-propyl-1,3-oxazinane
CID 102081459
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate (CID 132540243) is 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate is Cc1ccc(S(=O)(=O)N2CC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate?
The InChIKey is DWUVNINBJUUNFR-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21Cl3N2O5S2/c1-14-7-9-16(10-8-14)30(25,26)24-12-11-17(18(24)15-5-3-2-4-6-15)23-31(27,28)29-13-19(20,21)22/h2-10,17-18,23H,11-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate?
2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate has a molecular weight of 527.88 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-yl]sulfamate is sourced from PubChem (CID 132540243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).