4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C28H32ClF3N4O11S — CID 177006289

IUPAC4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)cc(N3CCC(CN(C(O)(O)O)C(O)(O)O)(OC)C3)c(Cl)c2F)c(OC)c1
InChIInChI=1S/C28H32ClF3N4O11S/c1-45-17-8-7-16(20(11-17)46-2)13-35(22-6-4-5-21(31)33-22)48(43,44)25-18(30)12-19(23(29)24(25)32)34-10-9-26(14-34,47-3)15-36(27(37,38)39)28(40,41)42/h4-8,11-12,37-42H,9-10,13-15H2,1-3H3
InChIKeySJXRUONAPAJBDM-UHFFFAOYSA-N
MW725.10 g/mol
LogP0.64
Rot. Bonds13

About 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177006289) has the molecular formula C28H32ClF3N4O11S and a molecular weight of 725.10 g/mol. Its IUPAC name is 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177006289
Molecular FormulaC28H32ClF3N4O11S
Molecular Weight725.10 g/mol
Exact Mass724.14
IUPAC Name4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCOc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)cc(N3CCC(CN(C(O)(O)O)C(O)(O)O)(OC)C3)c(Cl)c2F)c(OC)c1
InChIInChI=1S/C28H32ClF3N4O11S/c1-45-17-8-7-16(20(11-17)46-2)13-35(22-6-4-5-21(31)33-22)48(43,44)25-18(30)12-19(23(29)24(25)32)34-10-9-26(14-34,47-3)15-36(27(37,38)39)28(40,41)42/h4-8,11-12,37-42H,9-10,13-15H2,1-3H3
InChIKeySJXRUONAPAJBDM-UHFFFAOYSA-N
XLogP0.64
TPSA205.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.10
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 177005888
4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005664
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
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide
CID 146421904
3-chloro-4-[3-[2-(dimethylamino)ethyl]-3-methoxyazetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026429
3-[(4S)-3-(3,3-dimethylpyrrolidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 177006309
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 177005401
N-[3-chloro-2,6-difluoro-4-[3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]phenyl]sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoropyridin-2-amine
CID 178026259
2-[2,5-dichloro-4-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)amino]sulfanyl-3-fluorophenyl]-5-oxa-2-azaspiro[3.5]nonan-8-one
CID 178026262
tert-butyl 3-[2-[2-[6-[(2,4-dimethoxyphenyl)methyl-(6-fluoro-2-pyridinyl)sulfamoyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]ethyl]phenyl]-3-fluoroazetidine-1-carboxylate
CID 90112267
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177006289) is 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)cc(N3CCC(CN(C(O)(O)O)C(O)(O)O)(OC)C3)c(Cl)c2F)c(OC)c1.
What is the InChIKey of 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is SJXRUONAPAJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O11S/c1-45-17-8-7-16(20(11-17)46-2)13-35(22-6-4-5-21(31)33-22)48(43,44)25-18(30)12-19(23(29)24(25)32)34-10-9-26(14-34,47-3)15-36(27(37,38)39)28(40,41)42/h4-8,11-12,37-42H,9-10,13-15H2,1-3H3.
What are the key properties of 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 725.10 g/mol, XLogP of 0.64, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[bis(trihydroxymethyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177006289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).