N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide

C20H22Cl2N4O3S — CID 18957975

IUPACN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C20H22Cl2N4O3S/c1-13-6-14(2)19(15(3)7-13)30(28,29)25-9-20(27,10-26-12-23-11-24-26)17-5-4-16(21)8-18(17)22/h4-8,11-12,25,27H,9-10H2,1-3H3
InChIKeyJNHUNVWSQBGPFZ-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.38
Rot. Bonds7

About N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide

N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 18957975) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID18957975
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC NameN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C20H22Cl2N4O3S/c1-13-6-14(2)19(15(3)7-13)30(28,29)25-9-20(27,10-26-12-23-11-24-26)17-5-4-16(21)8-18(17)22/h4-8,11-12,25,27H,9-10H2,1-3H3
InChIKeyJNHUNVWSQBGPFZ-UHFFFAOYSA-N
XLogP3.38
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
CID 70425533
N-[(4-chlorophenyl)methyl]-N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957981
1-(cyclohexylmethylamino)-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 18957976
2,4,6-trimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 15943551
1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 14706518
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 19004258
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide (CID 18957975) is N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is JNHUNVWSQBGPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c1-13-6-14(2)19(15(3)7-13)30(28,29)25-9-20(27,10-26-12-23-11-24-26)17-5-4-16(21)8-18(17)22/h4-8,11-12,25,27H,9-10H2,1-3H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 469.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 18957975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).