1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid

C21H27N3O8S2 — CID 166790176

IUPAC1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)C2)n(S(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H27N3O8S2/c1-14-12-17(24(18(14)19(25)26)33(28,29)16-8-6-5-7-9-16)34(30,31)23-11-10-15(13-23)22-20(27)32-21(2,3)4/h5-9,12,15H,10-11,13H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyUUYSNDCZQZCRIL-UHFFFAOYSA-N
MW513.59 g/mol
LogP2.02
Rot. Bonds6

About 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid

1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid (PubChem CID 166790176) has the molecular formula C21H27N3O8S2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
PubChem CID166790176
Molecular FormulaC21H27N3O8S2
Molecular Weight513.59 g/mol
Exact Mass513.12
IUPAC Name1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)C2)n(S(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C21H27N3O8S2/c1-14-12-17(24(18(14)19(25)26)33(28,29)16-8-6-5-7-9-16)34(30,31)23-11-10-15(13-23)22-20(27)32-21(2,3)4/h5-9,12,15H,10-11,13H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyUUYSNDCZQZCRIL-UHFFFAOYSA-N
XLogP2.02
TPSA152.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[(3R)-1-(4-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 90892616
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-[(3S)-1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 155425073
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[1-[(2,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
CID 123962338
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
tert-butyl N-[(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 166174761
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid (CID 166790176) is 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)C2)n(S(=O)(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid?
The InChIKey is UUYSNDCZQZCRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O8S2/c1-14-12-17(24(18(14)19(25)26)33(28,29)16-8-6-5-7-9-16)34(30,31)23-11-10-15(13-23)22-20(27)32-21(2,3)4/h5-9,12,15H,10-11,13H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid?
1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 166790176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).