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

C24H30N6O4S2 — CID 69263967

IUPAC5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)C4CC4)cc3)n2)ccc1C
InChIInChI=1S/C24H30N6O4S2/c1-4-26-36(33,34)22-13-20(8-5-16(22)2)29-24-25-14-17(3)23(30-24)28-19-9-6-18(7-10-19)15-27-35(31,32)21-11-12-21/h5-10,13-14,21,26-27H,4,11-12,15H2,1-3H3,(H2,25,28,29,30)
InChIKeyTXDYIIKRGYKFJA-UHFFFAOYSA-N
MW530.68 g/mol
LogP3.46
Rot. Bonds11

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

5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide (PubChem CID 69263967) has the molecular formula C24H30N6O4S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
PubChem CID69263967
Molecular FormulaC24H30N6O4S2
Molecular Weight530.68 g/mol
Exact Mass530.18
IUPAC Name5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)C4CC4)cc3)n2)ccc1C
InChIInChI=1S/C24H30N6O4S2/c1-4-26-36(33,34)22-13-20(8-5-16(22)2)29-24-25-14-17(3)23(30-24)28-19-9-6-18(7-10-19)15-27-35(31,32)21-11-12-21/h5-10,13-14,21,26-27H,4,11-12,15H2,1-3H3,(H2,25,28,29,30)
InChIKeyTXDYIIKRGYKFJA-UHFFFAOYSA-N
XLogP3.46
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide with MolForge

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Related Compounds

5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 69263539
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
CID 67093827
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
N-cyclobutyl-2-methyl-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 118889504
N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87248330
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide (CID 69263967) is 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide is CCNS(=O)(=O)c1cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)C4CC4)cc3)n2)ccc1C.
What is the InChIKey of 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide?
The InChIKey is TXDYIIKRGYKFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S2/c1-4-26-36(33,34)22-13-20(8-5-16(22)2)29-24-25-14-17(3)23(30-24)28-19-9-6-18(7-10-19)15-27-35(31,32)21-11-12-21/h5-10,13-14,21,26-27H,4,11-12,15H2,1-3H3,(H2,25,28,29,30).
What are the key properties of 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide?
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide has a molecular weight of 530.68 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 69263967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).