N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide

C30H35N7O4S2 — CID 24961821

IUPACN-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccccc2)cc1Nc1cnc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)nc1
InChIInChI=1S/C30H35N7O4S2/c1-23-9-12-28(43(40,41)34-20-24-7-3-2-4-8-24)19-29(23)35-26-21-31-30(32-22-26)36-25-10-13-27(14-11-25)42(38,39)33-15-18-37-16-5-6-17-37/h2-4,7-14,19,21-22,33-35H,5-6,15-18,20H2,1H3,(H,31,32,36)
InChIKeyJWZJPSSAYOXHIU-UHFFFAOYSA-N
MW621.79 g/mol
LogP4.12
Rot. Bonds13

About N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide

N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide (PubChem CID 24961821) has the molecular formula C30H35N7O4S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide
PubChem CID24961821
Molecular FormulaC30H35N7O4S2
Molecular Weight621.79 g/mol
Exact Mass621.22
IUPAC NameN-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccccc2)cc1Nc1cnc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)nc1
InChIInChI=1S/C30H35N7O4S2/c1-23-9-12-28(43(40,41)34-20-24-7-3-2-4-8-24)19-29(23)35-26-21-31-30(32-22-26)36-25-10-13-27(14-11-25)42(38,39)33-15-18-37-16-5-6-17-37/h2-4,7-14,19,21-22,33-35H,5-6,15-18,20H2,1H3,(H,31,32,36)
InChIKeyJWZJPSSAYOXHIU-UHFFFAOYSA-N
XLogP4.12
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.79
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-3-[[2-[4-[ethyl(pyrrolidin-1-yl)sulfamoyl]anilino]pyrimidin-5-yl]amino]-4-methylbenzenesulfonamide
CID 67429342
CID 89367644
CID 89367644
N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]-5-(quinolin-2-ylamino)benzamide;N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide
CID 159710859
4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 16662591
4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68981051
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66637335
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
4-[[7-(2,6-dimethylphenyl)-5-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837678
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide (CID 24961821) is N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1Nc1cnc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)nc1.
What is the InChIKey of N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide?
The InChIKey is JWZJPSSAYOXHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4S2/c1-23-9-12-28(43(40,41)34-20-24-7-3-2-4-8-24)19-29(23)35-26-21-31-30(32-22-26)36-25-10-13-27(14-11-25)42(38,39)33-15-18-37-16-5-6-17-37/h2-4,7-14,19,21-22,33-35H,5-6,15-18,20H2,1H3,(H,31,32,36).
What are the key properties of N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide?
N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide has a molecular weight of 621.79 g/mol, XLogP of 4.12, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24961821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).