2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide

C27H37N9O3S — CID 90737100

IUPAC2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(NCc2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C27H37N9O3S/c1-34-13-15-36(16-14-34)21-9-11-35(12-10-21)22-7-8-23(24(17-22)39-2)32-27-31-19-30-26(33-27)29-18-20-5-3-4-6-25(20)40(28,37)38/h3-8,17,19,21H,9-16,18H2,1-2H3,(H2,28,37,38)(H2,29,30,31,32,33)
InChIKeyNLJCNDAPSPOFMV-UHFFFAOYSA-N
MW567.72 g/mol
LogP2.10
Rot. Bonds9

About 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide

2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 90737100) has the molecular formula C27H37N9O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID90737100
Molecular FormulaC27H37N9O3S
Molecular Weight567.72 g/mol
Exact Mass567.27
IUPAC Name2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(NCc2ccccc2S(N)(=O)=O)n1
InChIInChI=1S/C27H37N9O3S/c1-34-13-15-36(16-14-34)21-9-11-35(12-10-21)22-7-8-23(24(17-22)39-2)32-27-31-19-30-26(33-27)29-18-20-5-3-4-6-25(20)40(28,37)38/h3-8,17,19,21H,9-16,18H2,1-2H3,(H2,28,37,38)(H2,29,30,31,32,33)
InChIKeyNLJCNDAPSPOFMV-UHFFFAOYSA-N
XLogP2.10
TPSA141.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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-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-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
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
2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284489
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
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936199
2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 68911641
methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 59284556
5-amino-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazole-1-carboxamide
CID 57396986

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 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) is 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(NCc2ccccc2S(N)(=O)=O)n1.
What is the InChIKey of 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is NLJCNDAPSPOFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O3S/c1-34-13-15-36(16-14-34)21-9-11-35(12-10-21)22-7-8-23(24(17-22)39-2)32-27-31-19-30-26(33-27)29-18-20-5-3-4-6-25(20)40(28,37)38/h3-8,17,19,21H,9-16,18H2,1-2H3,(H2,28,37,38)(H2,29,30,31,32,33).
What are the key properties of 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 567.72 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 90737100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).