N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide

C29H30F2N4O5S — CID 163830201

IUPACN-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide
SMILESCC1(F)CC=C(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCNC(=O)c2ccccc2)C=C1F
InChIInChI=1S/C29H30F2N4O5S/c1-29(31)13-12-24(19-26(29)30)41(38,39)34-27(36)11-10-22-9-8-21(20-35-16-5-14-33-35)18-25(22)40-17-15-32-28(37)23-6-3-2-4-7-23/h2-9,12,14,16,18-19H,10-11,13,15,17,20H2,1H3,(H,32,37)(H,34,36)
InChIKeyODAMSULSOZXOQE-UHFFFAOYSA-N
MW584.65 g/mol
LogP3.99
Rot. Bonds12

About N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide

N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide (PubChem CID 163830201) has the molecular formula C29H30F2N4O5S and a molecular weight of 584.65 g/mol. Its IUPAC name is N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide
PubChem CID163830201
Molecular FormulaC29H30F2N4O5S
Molecular Weight584.65 g/mol
Exact Mass584.19
IUPAC NameN-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide
SMILESCC1(F)CC=C(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCNC(=O)c2ccccc2)C=C1F
InChIInChI=1S/C29H30F2N4O5S/c1-29(31)13-12-24(19-26(29)30)41(38,39)34-27(36)11-10-22-9-8-21(20-35-16-5-14-33-35)18-25(22)40-17-15-32-28(37)23-6-3-2-4-7-23/h2-9,12,14,16,18-19H,10-11,13,15,17,20H2,1H3,(H,32,37)(H,34,36)
InChIKeyODAMSULSOZXOQE-UHFFFAOYSA-N
XLogP3.99
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 53.99
H-Bond Donors ≤ 52
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-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide?
The IUPAC name of N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide (CID 163830201) is N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide?
The canonical SMILES for N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide is CC1(F)CC=C(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCNC(=O)c2ccccc2)C=C1F.
What is the InChIKey of N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide?
The InChIKey is ODAMSULSOZXOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O5S/c1-29(31)13-12-24(19-26(29)30)41(38,39)34-27(36)11-10-22-9-8-21(20-35-16-5-14-33-35)18-25(22)40-17-15-32-28(37)23-6-3-2-4-7-23/h2-9,12,14,16,18-19H,10-11,13,15,17,20H2,1H3,(H,32,37)(H,34,36).
What are the key properties of N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide?
N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide has a molecular weight of 584.65 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide is sourced from PubChem (CID 163830201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).