4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane

C29H50N6O6S2 — CID 161250249

IUPAC4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane
SMILESC.C.CNS(=O)(=O)c1ccc(N2CC[C@H](N)C2)cc1.CNS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H25N3O4S.C11H17N3O2S.2CH4/c1-16(2,3)23-15(20)18-12-9-10-19(11-12)13-5-7-14(8-6-13)24(21,22)17-4;1-13-17(15,16)11-4-2-10(3-5-11)14-7-6-9(12)8-14;;/h5-8,12,17H,9-11H2,1-4H3,(H,18,20);2-5,9,13H,6-8,12H2,1H3;2*1H4/t12-;9-;;/m00../s1
InChIKeyVBECXIHNLGJZTN-PGPBKTSMSA-N
MW642.89 g/mol
LogP3.10
Rot. Bonds7

About 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane

4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane (PubChem CID 161250249) has the molecular formula C29H50N6O6S2 and a molecular weight of 642.89 g/mol. Its IUPAC name is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane.

Molecular Properties

Compound Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane
PubChem CID161250249
Molecular FormulaC29H50N6O6S2
Molecular Weight642.89 g/mol
Exact Mass642.32
IUPAC Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane
SMILESC.C.CNS(=O)(=O)c1ccc(N2CC[C@H](N)C2)cc1.CNS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H25N3O4S.C11H17N3O2S.2CH4/c1-16(2,3)23-15(20)18-12-9-10-19(11-12)13-5-7-14(8-6-13)24(21,22)17-4;1-13-17(15,16)11-4-2-10(3-5-11)14-7-6-9(12)8-14;;/h5-8,12,17H,9-11H2,1-4H3,(H,18,20);2-5,9,13H,6-8,12H2,1H3;2*1H4/t12-;9-;;/m00../s1
InChIKeyVBECXIHNLGJZTN-PGPBKTSMSA-N
XLogP3.10
TPSA163.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.89
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate
CID 159392270
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane?
The IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane (CID 161250249) is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane.
What is the SMILES notation for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane?
The canonical SMILES for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane is C.C.CNS(=O)(=O)c1ccc(N2CC[C@H](N)C2)cc1.CNS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane?
The InChIKey is VBECXIHNLGJZTN-PGPBKTSMSA-N. The full InChI is InChI=1S/C16H25N3O4S.C11H17N3O2S.2CH4/c1-16(2,3)23-15(20)18-12-9-10-19(11-12)13-5-7-14(8-6-13)24(21,22)17-4;1-13-17(15,16)11-4-2-10(3-5-11)14-7-6-9(12)8-14;;/h5-8,12,17H,9-11H2,1-4H3,(H,18,20);2-5,9,13H,6-8,12H2,1H3;2*1H4/t12-;9-;;/m00../s1.
What are the key properties of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane?
4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane has a molecular weight of 642.89 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane is sourced from PubChem (CID 161250249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).