N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide

C29H30N4O6S — CID 23017749

IUPACN-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCOc2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H30N4O6S/c1-38-25-8-5-7-24(20-25)29(35)30-16-18-39-27-19-22(21-33-17-6-15-31-33)11-12-23(27)13-14-28(34)32-40(36,37)26-9-3-2-4-10-26/h2-12,15,17,19-20H,13-14,16,18,21H2,1H3,(H,30,35)(H,32,34)
InChIKeyPHKGHVODDHQHTB-UHFFFAOYSA-N
MW562.65 g/mol
LogP3.19
Rot. Bonds13

About N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide

N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide (PubChem CID 23017749) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
PubChem CID23017749
Molecular FormulaC29H30N4O6S
Molecular Weight562.65 g/mol
Exact Mass562.19
IUPAC NameN-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCOc2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H30N4O6S/c1-38-25-8-5-7-24(20-25)29(35)30-16-18-39-27-19-22(21-33-17-6-15-31-33)11-12-23(27)13-14-28(34)32-40(36,37)26-9-3-2-4-10-26/h2-12,15,17,19-20H,13-14,16,18,21H2,1H3,(H,30,35)(H,32,34)
InChIKeyPHKGHVODDHQHTB-UHFFFAOYSA-N
XLogP3.19
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
CID 23016738
3-methoxy-N-[2-[2-[3-[(3-nitrophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide
CID 23017405
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
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017532
3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174458821
N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 23017358
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
N-(2-propoxyethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 70772428
N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 142214191
3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 23017509
3-methoxy-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 40718391
3-methoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174692

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide (CID 23017749) is N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCOc2cc(Cn3cccn3)ccc2CCC(=O)NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide?
The InChIKey is PHKGHVODDHQHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-38-25-8-5-7-24(20-25)29(35)30-16-18-39-27-19-22(21-33-17-6-15-31-33)11-12-23(27)13-14-28(34)32-40(36,37)26-9-3-2-4-10-26/h2-12,15,17,19-20H,13-14,16,18,21H2,1H3,(H,30,35)(H,32,34).
What are the key properties of N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide?
N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide has a molecular weight of 562.65 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 23017749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).