methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate

C19H20N2O6S — CID 100719993

IUPACmethyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C19H20N2O6S/c1-25-19(22)20-15-3-5-16(6-4-15)28(23,24)21-9-8-14(11-21)13-2-7-17-18(10-13)27-12-26-17/h2-7,10,14H,8-9,11-12H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyHFZCDDSOHTUSMA-CQSZACIVSA-N
MW404.44 g/mol
LogP2.77
Rot. Bonds4

About methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate

methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 100719993) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
PubChem CID100719993
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namemethyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C19H20N2O6S/c1-25-19(22)20-15-3-5-16(6-4-15)28(23,24)21-9-8-14(11-21)13-2-7-17-18(10-13)27-12-26-17/h2-7,10,14H,8-9,11-12H2,1H3,(H,20,22)/t14-/m1/s1
InChIKeyHFZCDDSOHTUSMA-CQSZACIVSA-N
XLogP2.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine
CID 94929661
3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)sulfonylpyrrolidine
CID 110603906
(3S)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)sulfonylpyrrolidine
CID 94919311
(3R)-3-(1,3-benzodioxol-5-yl)-1-(2-bromophenyl)sulfonylpyrrolidine
CID 100719827
methyl N-[4-(4-thiophen-2-ylpiperidin-1-yl)sulfonylphenyl]carbamate
CID 71807064
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 91630785
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 110423947
N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
CID 2981655
N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 2712580
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
CID 91630786
methyl N-[4-[(3R)-3-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonylphenyl]carbamate
CID 2082059

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate (CID 100719993) is methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is HFZCDDSOHTUSMA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-25-19(22)20-15-3-5-16(6-4-15)28(23,24)21-9-8-14(11-21)13-2-7-17-18(10-13)27-12-26-17/h2-7,10,14H,8-9,11-12H2,1H3,(H,20,22)/t14-/m1/s1.
What are the key properties of methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate?
methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate has a molecular weight of 404.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 100719993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).