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

C28H41N7O2S — CID 22254079

IUPACN-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESCCN(CC)c1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc(NC(C)C)n1
InChIInChI=1S/C28H41N7O2S/c1-5-35(6-2)28-33-26(32-27(34-28)31-20(3)4)29-18-21-14-16-22(17-15-21)19-30-38(36,37)25-13-9-11-23-10-7-8-12-24(23)25/h7-13,20-22,30H,5-6,14-19H2,1-4H3,(H2,29,31,32,33,34)
InChIKeyINIFMFYCUVSIFN-UHFFFAOYSA-N
MW539.75 g/mol
LogP4.89
Rot. Bonds12

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

N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (PubChem CID 22254079) has the molecular formula C28H41N7O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
PubChem CID22254079
Molecular FormulaC28H41N7O2S
Molecular Weight539.75 g/mol
Exact Mass539.30
IUPAC NameN-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide
SMILESCCN(CC)c1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc(NC(C)C)n1
InChIInChI=1S/C28H41N7O2S/c1-5-35(6-2)28-33-26(32-27(34-28)31-20(3)4)29-18-21-14-16-22(17-15-21)19-30-38(36,37)25-13-9-11-23-10-7-8-12-24(23)25/h7-13,20-22,30H,5-6,14-19H2,1-4H3,(H2,29,31,32,33,34)
InChIKeyINIFMFYCUVSIFN-UHFFFAOYSA-N
XLogP4.89
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.75
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide (CID 22254079) is N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is CCN(CC)c1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc(NC(C)C)n1.
What is the InChIKey of N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
The InChIKey is INIFMFYCUVSIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2S/c1-5-35(6-2)28-33-26(32-27(34-28)31-20(3)4)29-18-21-14-16-22(17-15-21)19-30-38(36,37)25-13-9-11-23-10-7-8-12-24(23)25/h7-13,20-22,30H,5-6,14-19H2,1-4H3,(H2,29,31,32,33,34).
What are the key properties of N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide?
N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide has a molecular weight of 539.75 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[4-(diethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 22254079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).