(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide

C16H24BrFN4O3S — CID 137461163

IUPAC(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](NS(=O)(=O)N(C)C)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C16H24BrFN4O3S/c1-20(2)16(23)22-9-8-13(19-26(24,25)21(3)4)14(22)10-11-6-5-7-12(17)15(11)18/h5-7,13-14,19H,8-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyCXALKRSCKWWVRG-KBPBESRZSA-N
MW451.36 g/mol
LogP1.65
Rot. Bonds5

About (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide

(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 137461163) has the molecular formula C16H24BrFN4O3S and a molecular weight of 451.36 g/mol. Its IUPAC name is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID137461163
Molecular FormulaC16H24BrFN4O3S
Molecular Weight451.36 g/mol
Exact Mass450.07
IUPAC Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CC[C@H](NS(=O)(=O)N(C)C)[C@@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C16H24BrFN4O3S/c1-20(2)16(23)22-9-8-13(19-26(24,25)21(3)4)14(22)10-11-6-5-7-12(17)15(11)18/h5-7,13-14,19H,8-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyCXALKRSCKWWVRG-KBPBESRZSA-N
XLogP1.65
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-{1-[(Dimethylsulfamoyl)amino]-3-(3-fluorophenyl)propan-2-YL}imidazolidin-2-one
CID 71784667
1-[(S)-2-(dimethylaminosulfonylamino)-1-[(m-fluorophenyl)methyl]ethyl]-2-imidazolidinone
CID 97039525
1-[2-(3-Bromo-4-fluorophenyl)ethyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47065761
(3S)-3-[(2-bromo-5-fluorophenyl)methylamino]-N-ethylpyrrolidine-1-carboxamide
CID 97102262
1-[1-(3-Bromo-4-fluorophenyl)propan-2-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea
CID 132361055
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460663
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460952
(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460954
tert-butyl (2R,3R)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460964
(2S,3S)-tert-Butyl 3-amino-2-(3-bromo-2-fluorobenzyl)pyrrolidine-1-carboxylate
CID 137460965
Tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460966
(2S,3S)-3-(dimethylsulfamoylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 137461057

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide (CID 137461163) is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CC[C@H](NS(=O)(=O)N(C)C)[C@@H]1Cc1cccc(Br)c1F.
What is the InChIKey of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is CXALKRSCKWWVRG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24BrFN4O3S/c1-20(2)16(23)22-9-8-13(19-26(24,25)21(3)4)14(22)10-11-6-5-7-12(17)15(11)18/h5-7,13-14,19H,8-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 451.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 137461163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).