N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide

C23H28F3N3O4S — CID 166963632

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide
SMILESCc1ccc(C2(C(F)(F)F)CC2)c(OCCCCCCC(=O)NS(=O)(=O)c2cccc(N)n2)c1
InChIInChI=1S/C23H28F3N3O4S/c1-16-10-11-17(22(12-13-22)23(24,25)26)18(15-16)33-14-5-3-2-4-8-20(30)29-34(31,32)21-9-6-7-19(27)28-21/h6-7,9-11,15H,2-5,8,12-14H2,1H3,(H2,27,28)(H,29,30)
InChIKeyKQKCNUUYXLJWAI-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.40
Rot. Bonds11

About N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide

N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide (PubChem CID 166963632) has the molecular formula C23H28F3N3O4S and a molecular weight of 499.56 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide
PubChem CID166963632
Molecular FormulaC23H28F3N3O4S
Molecular Weight499.56 g/mol
Exact Mass499.18
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide
SMILESCc1ccc(C2(C(F)(F)F)CC2)c(OCCCCCCC(=O)NS(=O)(=O)c2cccc(N)n2)c1
InChIInChI=1S/C23H28F3N3O4S/c1-16-10-11-17(22(12-13-22)23(24,25)26)18(15-16)33-14-5-3-2-4-8-20(30)29-34(31,32)21-9-6-7-19(27)28-21/h6-7,9-11,15H,2-5,8,12-14H2,1H3,(H2,27,28)(H,29,30)
InChIKeyKQKCNUUYXLJWAI-UHFFFAOYSA-N
XLogP4.40
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide (CID 166963632) is N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide is Cc1ccc(C2(C(F)(F)F)CC2)c(OCCCCCCC(=O)NS(=O)(=O)c2cccc(N)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide?
The InChIKey is KQKCNUUYXLJWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4S/c1-16-10-11-17(22(12-13-22)23(24,25)26)18(15-16)33-14-5-3-2-4-8-20(30)29-34(31,32)21-9-6-7-19(27)28-21/h6-7,9-11,15H,2-5,8,12-14H2,1H3,(H2,27,28)(H,29,30).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide has a molecular weight of 499.56 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide is sourced from PubChem (CID 166963632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).