4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide

C27H28N6O4S2 — CID 69264037

IUPAC4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C27H28N6O4S2/c1-19-17-28-27(31-22-11-13-25(14-12-22)39(36,37)33-23-5-3-2-4-6-23)32-26(19)30-21-9-7-20(8-10-21)18-29-38(34,35)24-15-16-24/h2-14,17,24,29,33H,15-16,18H2,1H3,(H2,28,30,31,32)
InChIKeyQGNRRAJINGLIMN-UHFFFAOYSA-N
MW564.69 g/mol
LogP4.65
Rot. Bonds11

About 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide

4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide (PubChem CID 69264037) has the molecular formula C27H28N6O4S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
PubChem CID69264037
Molecular FormulaC27H28N6O4S2
Molecular Weight564.69 g/mol
Exact Mass564.16
IUPAC Name4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C27H28N6O4S2/c1-19-17-28-27(31-22-11-13-25(14-12-22)39(36,37)33-23-5-3-2-4-6-23)32-26(19)30-21-9-7-20(8-10-21)18-29-38(34,35)24-15-16-24/h2-14,17,24,29,33H,15-16,18H2,1H3,(H2,28,30,31,32)
InChIKeyQGNRRAJINGLIMN-UHFFFAOYSA-N
XLogP4.65
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 69263539
N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
CID 67093827
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
4-[[4-[4-[[cyclopropylsulfonyl(methyl)amino]methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzamide
CID 67093826

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide (CID 69264037) is 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide is Cc1cnc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1.
What is the InChIKey of 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide?
The InChIKey is QGNRRAJINGLIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S2/c1-19-17-28-27(31-22-11-13-25(14-12-22)39(36,37)33-23-5-3-2-4-6-23)32-26(19)30-21-9-7-20(8-10-21)18-29-38(34,35)24-15-16-24/h2-14,17,24,29,33H,15-16,18H2,1H3,(H2,28,30,31,32).
What are the key properties of 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide?
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide has a molecular weight of 564.69 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 69264037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).