3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C18H20ClF3N4O2S — CID 177006349

IUPAC3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@H]1C[C@@H](N(C)C)CN1c1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)c(F)c1Cl
InChIInChI=1S/C18H20ClF3N4O2S/c1-10-7-11(25(2)3)9-26(10)13-8-12(20)18(17(22)16(13)19)29(27,28)24-15-6-4-5-14(21)23-15/h4-6,8,10-11H,7,9H2,1-3H3,(H,23,24)/t10-,11+/m0/s1
InChIKeyMOLMQCMYPDTMRZ-WDEREUQCSA-N
MW448.90 g/mol
LogP3.48
Rot. Bonds5

About 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177006349) has the molecular formula C18H20ClF3N4O2S and a molecular weight of 448.90 g/mol. Its IUPAC name is 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177006349
Molecular FormulaC18H20ClF3N4O2S
Molecular Weight448.90 g/mol
Exact Mass448.09
IUPAC Name3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@H]1C[C@@H](N(C)C)CN1c1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)c(F)c1Cl
InChIInChI=1S/C18H20ClF3N4O2S/c1-10-7-11(25(2)3)9-26(10)13-8-12(20)18(17(22)16(13)19)29(27,28)24-15-6-4-5-14(21)23-15/h4-6,8,10-11H,7,9H2,1-3H3,(H,23,24)/t10-,11+/m0/s1
InChIKeyMOLMQCMYPDTMRZ-WDEREUQCSA-N
XLogP3.48
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005622
3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006486
3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006296
3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005875
3-chloro-4-[3-[2-(dimethylamino)ethyl]-3-methylazetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026247
3-chloro-4-[3-cyclopropyl-3-[2-(dimethylamino)ethyl]azetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026394
3-chloro-4-[3-[2-(dimethylamino)ethyl]-3-methoxyazetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026429
4-[3-(3-amino-3-methylbutyl)pyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005973
3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005598
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(5R)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]benzenesulfonamide
CID 177005628
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide
CID 177005457
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R,4S)-3-(3-methoxyazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
CID 177005535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177006349) is 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is C[C@H]1C[C@@H](N(C)C)CN1c1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)c(F)c1Cl.
What is the InChIKey of 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is MOLMQCMYPDTMRZ-WDEREUQCSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2S/c1-10-7-11(25(2)3)9-26(10)13-8-12(20)18(17(22)16(13)19)29(27,28)24-15-6-4-5-14(21)23-15/h4-6,8,10-11H,7,9H2,1-3H3,(H,23,24)/t10-,11+/m0/s1.
What are the key properties of 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 448.90 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177006349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).