N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C28H30N6O4S2 — CID 69263619

IUPACN-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)NCc3ccccc3)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C28H30N6O4S2/c1-20-17-29-28(33-24-8-5-9-26(16-24)40(37,38)31-18-21-6-3-2-4-7-21)34-27(20)32-23-12-10-22(11-13-23)19-30-39(35,36)25-14-15-25/h2-13,16-17,25,30-31H,14-15,18-19H2,1H3,(H2,29,32,33,34)
InChIKeyLEEVUMAENLRFHZ-UHFFFAOYSA-N
MW578.72 g/mol
LogP4.33
Rot. Bonds12

About N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69263619) has the molecular formula C28H30N6O4S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69263619
Molecular FormulaC28H30N6O4S2
Molecular Weight578.72 g/mol
Exact Mass578.18
IUPAC NameN-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(=O)(=O)NCc3ccccc3)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C28H30N6O4S2/c1-20-17-29-28(33-24-8-5-9-26(16-24)40(37,38)31-18-21-6-3-2-4-7-21)34-27(20)32-23-12-10-22(11-13-23)19-30-39(35,36)25-14-15-25/h2-13,16-17,25,30-31H,14-15,18-19H2,1H3,(H2,29,32,33,34)
InChIKeyLEEVUMAENLRFHZ-UHFFFAOYSA-N
XLogP4.33
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.72
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
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
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539
N-cyclopropyl-3-[[5-methyl-4-[4-(pyridin-3-ylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25062966
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722835
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
CID 67093827
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 25073488

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 69263619) is N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(=O)(=O)NCc3ccccc3)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1.
What is the InChIKey of N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is LEEVUMAENLRFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S2/c1-20-17-29-28(33-24-8-5-9-26(16-24)40(37,38)31-18-21-6-3-2-4-7-21)34-27(20)32-23-12-10-22(11-13-23)19-30-39(35,36)25-14-15-25/h2-13,16-17,25,30-31H,14-15,18-19H2,1H3,(H2,29,32,33,34).
What are the key properties of N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 578.72 g/mol, XLogP of 4.33, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69263619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).