N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide

C18H25N9O2S — CID 3129015

IUPACN-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2nc(NC(C)C)nc(NC(C)C)n2)n2cnnc2)cc1
InChIInChI=1S/C18H25N9O2S/c1-12(2)21-16-23-17(22-13(3)4)25-18(24-16)27(26-10-19-20-11-26)30(28,29)15-8-6-14(5)7-9-15/h6-13H,1-5H3,(H2,21,22,23,24,25)
InChIKeySTLDQGAXAZXNGU-UHFFFAOYSA-N
MW431.53 g/mol
LogP2.07
Rot. Bonds8

About N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide

N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide (PubChem CID 3129015) has the molecular formula C18H25N9O2S and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
PubChem CID3129015
Molecular FormulaC18H25N9O2S
Molecular Weight431.53 g/mol
Exact Mass431.19
IUPAC NameN-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2nc(NC(C)C)nc(NC(C)C)n2)n2cnnc2)cc1
InChIInChI=1S/C18H25N9O2S/c1-12(2)21-16-23-17(22-13(3)4)25-18(24-16)27(26-10-19-20-11-26)30(28,29)15-8-6-14(5)7-9-15/h6-13H,1-5H3,(H2,21,22,23,24,25)
InChIKeySTLDQGAXAZXNGU-UHFFFAOYSA-N
XLogP2.07
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methylbenzenesulfonamide
CID 1118025
N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3130273
N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3143102
4-methyl-N-[1-(3-nitro-1,2,4-triazol-1-yl)-3-phenylpropan-2-yl]benzenesulfonamide
CID 118732541
4-Methyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499838
N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(4H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 1047016
3,4-Dimethyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499840
3,4-dimethyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 15943547
2,4,6-trimethyl-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 15943551
3,4-dimethyl-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 16958279
N-(1-(1H-1,2,4-triazol-1-yl)propan-2-yl)-2,4,6-trimethylbenzenesulfonamide
CID 16958280
(3S)-1-(4-tert-butylphenyl)sulfonyl-3-(1,2,4-triazol-1-yl)piperidine
CID 95326111

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The IUPAC name of N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide (CID 3129015) is N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2nc(NC(C)C)nc(NC(C)C)n2)n2cnnc2)cc1.
What is the InChIKey of N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
The InChIKey is STLDQGAXAZXNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N9O2S/c1-12(2)21-16-23-17(22-13(3)4)25-18(24-16)27(26-10-19-20-11-26)30(28,29)15-8-6-14(5)7-9-15/h6-13H,1-5H3,(H2,21,22,23,24,25).
What are the key properties of N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide?
N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide has a molecular weight of 431.53 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 3129015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).