N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide

C27H39N7O2S — CID 139935646

IUPACN-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide
SMILESCCN(C)c1nc(NCC2CCC(NS(=O)(=O)c3c(C)ccc4ccccc34)CC2)nc(NC(C)C)n1
InChIInChI=1S/C27H39N7O2S/c1-6-34(5)27-31-25(30-26(32-27)29-18(2)3)28-17-20-12-15-22(16-13-20)33-37(35,36)24-19(4)11-14-21-9-7-8-10-23(21)24/h7-11,14,18,20,22,33H,6,12-13,15-17H2,1-5H3,(H2,28,29,30,31,32)
InChIKeyBHNZMWPWQAGEOI-UHFFFAOYSA-N
MW525.72 g/mol
LogP4.56
Rot. Bonds10

About N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide

N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide (PubChem CID 139935646) has the molecular formula C27H39N7O2S and a molecular weight of 525.72 g/mol. Its IUPAC name is N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide
PubChem CID139935646
Molecular FormulaC27H39N7O2S
Molecular Weight525.72 g/mol
Exact Mass525.29
IUPAC NameN-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide
SMILESCCN(C)c1nc(NCC2CCC(NS(=O)(=O)c3c(C)ccc4ccccc34)CC2)nc(NC(C)C)n1
InChIInChI=1S/C27H39N7O2S/c1-6-34(5)27-31-25(30-26(32-27)29-18(2)3)28-17-20-12-15-22(16-13-20)33-37(35,36)24-19(4)11-14-21-9-7-8-10-23(21)24/h7-11,14,18,20,22,33H,6,12-13,15-17H2,1-5H3,(H2,28,29,30,31,32)
InChIKeyBHNZMWPWQAGEOI-UHFFFAOYSA-N
XLogP4.56
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide with MolForge

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Related Compounds

N-[[4-[[[4-[2-(4-methoxyphenyl)ethylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
CID 22254113
2-(cyclopropylamino)-4-[[4-[(dimethylsulfamoylamino)methyl]cyclohexyl]methylamino]-6-(propan-2-ylamino)-1,3,5-triazine
CID 22254005
N-[4-[[(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939049
2-[[4-[[[ethyl(propyl)sulfamoyl]amino]methyl]cyclohexyl]methylamino]-4-(propan-2-ylamino)-6-pyrrolidin-1-yl-1,3,5-triazine
CID 71129568
2-amino-N-(4-ethylcyclohexyl)-6-methylbenzenesulfonamide
CID 61466874
4-N-[(4-ethylcyclohexyl)methyl]-2-N-propan-2-yl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 142023617
N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158809613
N-[4-[(isoquinolin-1-ylmethylamino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939009
N-(4-ethylcyclohexyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22772410
N-cyclohexylnaphthalene-1-sulfonamide
CID 3812052
N-cyclobutyl-4-ethoxynaphthalene-1-sulfonamide
CID 172880543
N-[[4-[[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]-4-fluorobenzenesulfonamide
CID 12072017

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide?
The IUPAC name of N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide (CID 139935646) is N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide.
What is the SMILES notation for N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide?
The canonical SMILES for N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide is CCN(C)c1nc(NCC2CCC(NS(=O)(=O)c3c(C)ccc4ccccc34)CC2)nc(NC(C)C)n1.
What is the InChIKey of N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide?
The InChIKey is BHNZMWPWQAGEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O2S/c1-6-34(5)27-31-25(30-26(32-27)29-18(2)3)28-17-20-12-15-22(16-13-20)33-37(35,36)24-19(4)11-14-21-9-7-8-10-23(21)24/h7-11,14,18,20,22,33H,6,12-13,15-17H2,1-5H3,(H2,28,29,30,31,32).
What are the key properties of N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide?
N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide has a molecular weight of 525.72 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-[ethyl(methyl)amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylnaphthalene-1-sulfonamide is sourced from PubChem (CID 139935646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).