N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate

C21H28N2O6S2 — CID 74764862

IUPACN-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1.O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11NO4S2.C9H17NO2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;1-9(2,3)12-8(11)7-5-4-6-10-7/h1-10,13H;7,10H,4-6H2,1-3H3
InChIKeyQWCDJOBXFKHRJN-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.43
Rot. Bonds5

About N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate

N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate (PubChem CID 74764862) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound NameN-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate
PubChem CID74764862
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC NameN-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN1.O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C12H11NO4S2.C9H17NO2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;1-9(2,3)12-8(11)7-5-4-6-10-7/h1-10,13H;7,10H,4-6H2,1-3H3
InChIKeyQWCDJOBXFKHRJN-UHFFFAOYSA-N
XLogP2.43
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
benzenesulfonyl pyrrolidine-2-carboxylate
CID 54547864
tert-butyl pyrrolidine-2-carboxylate;3-phenylmethoxypropan-1-ol
CID 142090896
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
2-[methyl(diphenyl)-λ4-sulfanyl]-1-pyrrolidin-2-ylethanone
CID 169145096
tert-butyl (2S,6R)-6-phenylpiperidine-2-carboxylate
CID 10659095
tert-butyl N-(benzenesulfonyl)carbamate;methylcyclohexane
CID 175359448
N-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]benzenesulfonamide;hydrochloride
CID 119276101
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90826577
(2S)-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrolidine-2-carboxamide
CID 45112179
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
phenyl(piperidin-2-yl)methanone
CID 19772085

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate?
The IUPAC name of N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate (CID 74764862) is N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate.
What is the SMILES notation for N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate?
The canonical SMILES for N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCCN1.O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate?
The InChIKey is QWCDJOBXFKHRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2.C9H17NO2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;1-9(2,3)12-8(11)7-5-4-6-10-7/h1-10,13H;7,10H,4-6H2,1-3H3.
What are the key properties of N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate?
N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 74764862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).