4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H21ClN6O4S2 — CID 69263458

IUPAC4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)C4CC4)cc3)n2)cc1
InChIInChI=1S/C20H21ClN6O4S2/c21-18-12-23-20(26-15-5-7-16(8-6-15)32(22,28)29)27-19(18)25-14-3-1-13(2-4-14)11-24-33(30,31)17-9-10-17/h1-8,12,17,24H,9-11H2,(H2,22,28,29)(H2,23,25,26,27)
InChIKeyFMKDTELPGYPEOD-UHFFFAOYSA-N
MW509.01 g/mol
LogP2.85
Rot. Bonds9

About 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69263458) has the molecular formula C20H21ClN6O4S2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69263458
Molecular FormulaC20H21ClN6O4S2
Molecular Weight509.01 g/mol
Exact Mass508.08
IUPAC Name4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)C4CC4)cc3)n2)cc1
InChIInChI=1S/C20H21ClN6O4S2/c21-18-12-23-20(26-15-5-7-16(8-6-15)32(22,28)29)27-19(18)25-14-3-1-13(2-4-14)11-24-33(30,31)17-9-10-17/h1-8,12,17,24H,9-11H2,(H2,22,28,29)(H2,23,25,26,27)
InChIKeyFMKDTELPGYPEOD-UHFFFAOYSA-N
XLogP2.85
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

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CID 56839178
Bisanilinopyrimidine, 9i
CID 70702156
Bisanilinopyrimidine, 9n
CID 70702161
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
N-methyl-N-(2-((2-(4-(methylsulfonyl)phenylamino)-5-(trifluoromethyl)pyrimidin-4-ylamino)methyl)phenyl)methanesulfonamide
CID 44563062
N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 156015222
5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)-2-N-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168270325
4-[(4-Pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347151
N-methyl-3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330383
5-chloro-N2-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-N4-(2-(pyrrolidin-1-ylsulfonyl)phenyl)pyrimidine-2,4-diamine
CID 56839177
5-CHLORO-N4-(4-fluoro-2-(pyrrolidin-1-ylsulfonyl)phenyl)-N2-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidine-2,4-diamine
CID 70683483
5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine
CID 71717135

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 69263458) is 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(CNS(=O)(=O)C4CC4)cc3)n2)cc1.
What is the InChIKey of 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is FMKDTELPGYPEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O4S2/c21-18-12-23-20(26-15-5-7-16(8-6-15)32(22,28)29)27-19(18)25-14-3-1-13(2-4-14)11-24-33(30,31)17-9-10-17/h1-8,12,17,24H,9-11H2,(H2,22,28,29)(H2,23,25,26,27).
What are the key properties of 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 509.01 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69263458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).