N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C18H21ClN6O3S — CID 101251643

IUPACN-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCOc3nc(N)nc(Cl)n3)cccc12
InChIInChI=1S/C18H21ClN6O3S/c1-25(2)14-8-3-7-13-12(14)6-4-9-15(13)29(26,27)21-10-5-11-28-18-23-16(19)22-17(20)24-18/h3-4,6-9,21H,5,10-11H2,1-2H3,(H2,20,22,23,24)
InChIKeyRXYHESVFNLWVMG-UHFFFAOYSA-N
MW436.93 g/mol
LogP2.07
Rot. Bonds8

About N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 101251643) has the molecular formula C18H21ClN6O3S and a molecular weight of 436.93 g/mol. Its IUPAC name is N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID101251643
Molecular FormulaC18H21ClN6O3S
Molecular Weight436.93 g/mol
Exact Mass436.11
IUPAC NameN-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCOc3nc(N)nc(Cl)n3)cccc12
InChIInChI=1S/C18H21ClN6O3S/c1-25(2)14-8-3-7-13-12(14)6-4-9-15(13)29(26,27)21-10-5-11-28-18-23-16(19)22-17(20)24-18/h3-4,6-9,21H,5,10-11H2,1-2H3,(H2,20,22,23,24)
InChIKeyRXYHESVFNLWVMG-UHFFFAOYSA-N
XLogP2.07
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide with MolForge

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Related Compounds

5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 155460184
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
CID 67601202
N-[2-(4-aminophenyl)ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 54343752
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
CID 170856982
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720
5-(dimethylamino)-N-(4-nitrososulfanylpentyl)naphthalene-1-sulfonamide
CID 10981814

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 101251643) is N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCCOc3nc(N)nc(Cl)n3)cccc12.
What is the InChIKey of N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is RXYHESVFNLWVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O3S/c1-25(2)14-8-3-7-13-12(14)6-4-9-15(13)29(26,27)21-10-5-11-28-18-23-16(19)22-17(20)24-18/h3-4,6-9,21H,5,10-11H2,1-2H3,(H2,20,22,23,24).
What are the key properties of N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 436.93 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)oxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 101251643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).