N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C33H46N8O4S — CID 25037446

IUPACN-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1cccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NC(C)C)n2)c1OC
InChIInChI=1S/C33H46N8O4S/c1-23(2)37-33-39-31(38-32(40-33)35-22-24-14-11-18-28(44-5)30(24)45-6)34-20-9-7-8-10-21-36-46(42,43)29-19-13-15-25-26(29)16-12-17-27(25)41(3)4/h11-19,23,36H,7-10,20-22H2,1-6H3,(H3,34,35,37,38,39,40)
InChIKeyNHBOJMAMWLMOKT-UHFFFAOYSA-N
MW650.85 g/mol
LogP5.49
Rot. Bonds18

About N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 25037446) has the molecular formula C33H46N8O4S and a molecular weight of 650.85 g/mol. Its IUPAC name is N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID25037446
Molecular FormulaC33H46N8O4S
Molecular Weight650.85 g/mol
Exact Mass650.34
IUPAC NameN-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1cccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NC(C)C)n2)c1OC
InChIInChI=1S/C33H46N8O4S/c1-23(2)37-33-39-31(38-32(40-33)35-22-24-14-11-18-28(44-5)30(24)45-6)34-20-9-7-8-10-21-36-46(42,43)29-19-13-15-25-26(29)16-12-17-27(25)41(3)4/h11-19,23,36H,7-10,20-22H2,1-6H3,(H3,34,35,37,38,39,40)
InChIKeyNHBOJMAMWLMOKT-UHFFFAOYSA-N
XLogP5.49
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 25037446) is N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is COc1cccc(CNc2nc(NCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc(NC(C)C)n2)c1OC.
What is the InChIKey of N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is NHBOJMAMWLMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O4S/c1-23(2)37-33-39-31(38-32(40-33)35-22-24-14-11-18-28(44-5)30(24)45-6)34-20-9-7-8-10-21-36-46(42,43)29-19-13-15-25-26(29)16-12-17-27(25)41(3)4/h11-19,23,36H,7-10,20-22H2,1-6H3,(H3,34,35,37,38,39,40).
What are the key properties of N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 650.85 g/mol, XLogP of 5.49, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[(2,3-dimethoxyphenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 25037446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).