N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide

C27H41ClN6O4S — CID 18737823

IUPACN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
SMILESCCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C27H41ClN6O4S/c1-7-8-9-10-11-14-17-38-39(36)33-20-15-12-13-16-21(20)37-18-22(35)29-27(5,6)26(3,4)25-31-30-24-23(28)19(2)32-34(24)25/h12-13,15-16,32-33H,7-11,14,17-18H2,1-6H3,(H,29,35)
InChIKeyZCXMJOPNVFPWJT-UHFFFAOYSA-N
MW581.18 g/mol
LogP5.64
Rot. Bonds16

About N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide

N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide (PubChem CID 18737823) has the molecular formula C27H41ClN6O4S and a molecular weight of 581.18 g/mol. Its IUPAC name is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
PubChem CID18737823
Molecular FormulaC27H41ClN6O4S
Molecular Weight581.18 g/mol
Exact Mass580.26
IUPAC NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide
SMILESCCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C27H41ClN6O4S/c1-7-8-9-10-11-14-17-38-39(36)33-20-15-12-13-16-21(20)37-18-22(35)29-27(5,6)26(3,4)25-31-30-24-23(28)19(2)32-34(24)25/h12-13,15-16,32-33H,7-11,14,17-18H2,1-6H3,(H,29,35)
InChIKeyZCXMJOPNVFPWJT-UHFFFAOYSA-N
XLogP5.64
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.18
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide (CID 18737823) is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide.
What is the SMILES notation for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The canonical SMILES for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide is CCCCCCCCOS(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
The InChIKey is ZCXMJOPNVFPWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN6O4S/c1-7-8-9-10-11-14-17-38-39(36)33-20-15-12-13-16-21(20)37-18-22(35)29-27(5,6)26(3,4)25-31-30-24-23(28)19(2)32-34(24)25/h12-13,15-16,32-33H,7-11,14,17-18H2,1-6H3,(H,29,35).
What are the key properties of N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide?
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide has a molecular weight of 581.18 g/mol, XLogP of 5.64, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octoxysulfinylamino)phenoxy]acetamide is sourced from PubChem (CID 18737823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).