4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine

C31H35N7O4S — CID 143743788

IUPAC4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(N2CCN(C3CCOCC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C31H35N7O4S/c1-41-28-21-24(38-17-15-37(16-18-38)23-13-19-42-20-14-23)11-12-26(28)34-30-32-22-33-31(36-30)35-27-9-5-6-10-29(27)43(39,40)25-7-3-2-4-8-25/h2-12,21-23H,13-20H2,1H3,(H2,32,33,34,35,36)
InChIKeyJMDZIEUOBHEWRF-UHFFFAOYSA-N
MW601.73 g/mol
LogP4.50
Rot. Bonds9

About 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine

4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 143743788) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID143743788
Molecular FormulaC31H35N7O4S
Molecular Weight601.73 g/mol
Exact Mass601.25
IUPAC Name4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(N2CCN(C3CCOCC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C31H35N7O4S/c1-41-28-21-24(38-17-15-37(16-18-38)23-13-19-42-20-14-23)11-12-26(28)34-30-32-22-33-31(36-30)35-27-9-5-6-10-29(27)43(39,40)25-7-3-2-4-8-25/h2-12,21-23H,13-20H2,1H3,(H2,32,33,34,35,36)
InChIKeyJMDZIEUOBHEWRF-UHFFFAOYSA-N
XLogP4.50
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284577
[2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium
CID 143743746
2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284489
methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 59284556
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 90737100
2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide
CID 59284651
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797496

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine (CID 143743788) is 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine is COc1cc(N2CCN(C3CCOCC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JMDZIEUOBHEWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-41-28-21-24(38-17-15-37(16-18-38)23-13-19-42-20-14-23)11-12-26(28)34-30-32-22-33-31(36-30)35-27-9-5-6-10-29(27)43(39,40)25-7-3-2-4-8-25/h2-12,21-23H,13-20H2,1H3,(H2,32,33,34,35,36).
What are the key properties of 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine?
4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 601.73 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 143743788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).