5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride

C21H24Cl2F2N6O3S — CID 135390540

IUPAC5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
SMILESCNCCN(C)c1cc(OC)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl.Cl
InChIInChI=1S/C21H23ClF2N6O3S.ClH/c1-25-6-7-30(2)19-8-14(33-3)4-5-17(19)28-18-10-16(24)20(9-15(18)22)34(31,32)29-21-26-11-13(23)12-27-21;/h4-5,8-12,25,28H,6-7H2,1-3H3,(H,26,27,29);1H
InChIKeyCWHNLDMOFQTKDB-UHFFFAOYSA-N
MW549.43 g/mol
LogP4.04
Rot. Bonds10

About 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride

5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride (PubChem CID 135390540) has the molecular formula C21H24Cl2F2N6O3S and a molecular weight of 549.43 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
PubChem CID135390540
Molecular FormulaC21H24Cl2F2N6O3S
Molecular Weight549.43 g/mol
Exact Mass548.10
IUPAC Name5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
SMILESCNCCN(C)c1cc(OC)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl.Cl
InChIInChI=1S/C21H23ClF2N6O3S.ClH/c1-25-6-7-30(2)19-8-14(33-3)4-5-17(19)28-18-10-16(24)20(9-15(18)22)34(31,32)29-21-26-11-13(23)12-27-21;/h4-5,8-12,25,28H,6-7H2,1-3H3,(H,26,27,29);1H
InChIKeyCWHNLDMOFQTKDB-UHFFFAOYSA-N
XLogP4.04
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129136261
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide
CID 129136340
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 129135895
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135325256
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325363
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide;hydrochloride
CID 135325301
2-[2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]-5-methoxy-N-methylanilino]ethyl N-methylcarbamate
CID 135325441
2-[5-chloro-2-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-pyridin-2-ylsulfamoyl]-5-fluoroanilino]-N-methylanilino]ethyl N-methylcarbamate
CID 135325222
N-(2-chloropyrimidin-5-yl)-2-fluoro-5-methoxybenzenesulfonamide
CID 134589497
4-anilino-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 175352875
5-chloro-2-fluoro-4-[[6-fluoro-4-[methyl-[2-(4-sulfanylpiperazin-1-yl)ethyl]amino]-3-pyridinyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 177357359

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride (CID 135390540) is 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride is CNCCN(C)c1cc(OC)ccc1Nc1cc(F)c(S(=O)(=O)Nc2ncc(F)cn2)cc1Cl.Cl.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride?
The InChIKey is CWHNLDMOFQTKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O3S.ClH/c1-25-6-7-30(2)19-8-14(33-3)4-5-17(19)28-18-10-16(24)20(9-15(18)22)34(31,32)29-21-26-11-13(23)12-27-21;/h4-5,8-12,25,28H,6-7H2,1-3H3,(H,26,27,29);1H.
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride?
5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride has a molecular weight of 549.43 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 135390540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).