4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H20F2N4O2S2 — CID 177005564

IUPAC4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)C[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3nccs3)cc2F)C1
InChIInChI=1S/C16H20F2N4O2S2/c1-21(2)9-11-3-5-22(10-11)14-7-13(18)15(8-12(14)17)26(23,24)20-16-19-4-6-25-16/h4,6-8,11H,3,5,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyQRLIUCZJYBCMJI-NSHDSACASA-N
MW402.49 g/mol
LogP2.61
Rot. Bonds6

About 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 177005564) has the molecular formula C16H20F2N4O2S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID177005564
Molecular FormulaC16H20F2N4O2S2
Molecular Weight402.49 g/mol
Exact Mass402.10
IUPAC Name4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)C[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3nccs3)cc2F)C1
InChIInChI=1S/C16H20F2N4O2S2/c1-21(2)9-11-3-5-22(10-11)14-7-13(18)15(8-12(14)17)26(23,24)20-16-19-4-6-25-16/h4,6-8,11H,3,5,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyQRLIUCZJYBCMJI-NSHDSACASA-N
XLogP2.61
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 177005557
4-[2-[ethyl(methyl)amino]cyclohexyl]-6-fluoro-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 134429837
3-chloro-2,6-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 177006581
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150
4-bromo-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25138353
N,N-dimethylcyclohexanamine;2-fluoro-4-hydroxy-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide;molecular hydrogen
CID 142330078
5-[(cyclopropylamino)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031635
3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide
CID 177006079
3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006486
4-[[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109061
5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438256

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 177005564) is 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)C[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3nccs3)cc2F)C1.
What is the InChIKey of 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is QRLIUCZJYBCMJI-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F2N4O2S2/c1-21(2)9-11-3-5-22(10-11)14-7-13(18)15(8-12(14)17)26(23,24)20-16-19-4-6-25-16/h4,6-8,11H,3,5,9-10H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 402.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 177005564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).