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

C28H43ClN6O4S — CID 20600264

IUPACN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(methanesulfonamido)phenoxy]decanamide
SMILESCCCCCCCCC(Oc1ccc(NS(C)(=O)=O)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C28H43ClN6O4S/c1-8-9-10-11-12-13-14-22(39-21-17-15-20(16-18-21)34-40(7,37)38)25(36)30-28(5,6)27(3,4)26-32-31-24-23(29)19(2)33-35(24)26/h15-18,22,33-34H,8-14H2,1-7H3,(H,30,36)
InChIKeyWJEFYORVFSFAAC-UHFFFAOYSA-N
MW595.21 g/mol
LogP5.76
Rot. Bonds15

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

N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(methanesulfonamido)phenoxy]decanamide (PubChem CID 20600264) has the molecular formula C28H43ClN6O4S and a molecular weight of 595.21 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-[4-(methanesulfonamido)phenoxy]decanamide.

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-[4-(methanesulfonamido)phenoxy]decanamide
PubChem CID20600264
Molecular FormulaC28H43ClN6O4S
Molecular Weight595.21 g/mol
Exact Mass594.28
IUPAC NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(methanesulfonamido)phenoxy]decanamide
SMILESCCCCCCCCC(Oc1ccc(NS(C)(=O)=O)cc1)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C28H43ClN6O4S/c1-8-9-10-11-12-13-14-22(39-21-17-15-20(16-18-21)34-40(7,37)38)25(36)30-28(5,6)27(3,4)26-32-31-24-23(29)19(2)33-35(24)26/h15-18,22,33-34H,8-14H2,1-7H3,(H,30,36)
InChIKeyWJEFYORVFSFAAC-UHFFFAOYSA-N
XLogP5.76
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.21
LogP ≤ 55.76
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-[4-(methanesulfonamido)phenoxy]decanamide?
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-[4-(methanesulfonamido)phenoxy]decanamide (CID 20600264) is N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(methanesulfonamido)phenoxy]decanamide.
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-[4-(methanesulfonamido)phenoxy]decanamide?
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-[4-(methanesulfonamido)phenoxy]decanamide is CCCCCCCCC(Oc1ccc(NS(C)(=O)=O)cc1)C(=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-[4-(methanesulfonamido)phenoxy]decanamide?
The InChIKey is WJEFYORVFSFAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN6O4S/c1-8-9-10-11-12-13-14-22(39-21-17-15-20(16-18-21)34-40(7,37)38)25(36)30-28(5,6)27(3,4)26-32-31-24-23(29)19(2)33-35(24)26/h15-18,22,33-34H,8-14H2,1-7H3,(H,30,36).
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-[4-(methanesulfonamido)phenoxy]decanamide?
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(methanesulfonamido)phenoxy]decanamide has a molecular weight of 595.21 g/mol, XLogP of 5.76, 15 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-[4-(methanesulfonamido)phenoxy]decanamide is sourced from PubChem (CID 20600264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).