N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide

C42H54N4O9S2 — CID 158620907

IUPACN-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide
SMILESCCCCCCCOc1cccc(C(=O)Nc2ccccc2S(=O)(=O)NC(C)=O)c1.CCCCCCCOc1cccc(C(=O)Nc2ccccc2SOON)c1
InChIInChI=1S/C22H28N2O5S.C20H26N2O4S/c1-3-4-5-6-9-15-29-19-12-10-11-18(16-19)22(26)23-20-13-7-8-14-21(20)30(27,28)24-17(2)25;1-2-3-4-5-8-14-24-17-11-9-10-16(15-17)20(23)22-18-12-6-7-13-19(18)27-26-25-21/h7-8,10-14,16H,3-6,9,15H2,1-2H3,(H,23,26)(H,24,25);6-7,9-13,15H,2-5,8,14,21H2,1H3,(H,22,23)
InChIKeyHXZAQPRMRZDWKB-UHFFFAOYSA-N
MW823.05 g/mol
LogP9.23
Rot. Bonds23

About N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide

N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide (PubChem CID 158620907) has the molecular formula C42H54N4O9S2 and a molecular weight of 823.05 g/mol. Its IUPAC name is N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide.

Molecular Properties

Compound NameN-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide
PubChem CID158620907
Molecular FormulaC42H54N4O9S2
Molecular Weight823.05 g/mol
Exact Mass822.33
IUPAC NameN-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide
SMILESCCCCCCCOc1cccc(C(=O)Nc2ccccc2S(=O)(=O)NC(C)=O)c1.CCCCCCCOc1cccc(C(=O)Nc2ccccc2SOON)c1
InChIInChI=1S/C22H28N2O5S.C20H26N2O4S/c1-3-4-5-6-9-15-29-19-12-10-11-18(16-19)22(26)23-20-13-7-8-14-21(20)30(27,28)24-17(2)25;1-2-3-4-5-8-14-24-17-11-9-10-16(15-17)20(23)22-18-12-6-7-13-19(18)27-26-25-21/h7-8,10-14,16H,3-6,9,15H2,1-2H3,(H,23,26)(H,24,25);6-7,9-13,15H,2-5,8,14,21H2,1H3,(H,22,23)
InChIKeyHXZAQPRMRZDWKB-UHFFFAOYSA-N
XLogP9.23
TPSA184.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
CID 59057406
3-hexoxybenzohydrazide
CID 54793158
3-heptoxybenzohydrazide
CID 54793165
N-[2-(methanesulfonamido)phenyl]-3-propoxybenzamide
CID 51088953
3-pentoxybenzohydrazide
CID 54793157
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
2-[(3-butoxybenzoyl)amino]-N-methylbenzamide
CID 17354046
3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074307
1-(3-henicosoxyphenyl)ethanone
CID 23127401
2-[(3-butoxybenzoyl)amino]-N-ethylbenzamide
CID 4956581
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide?
The IUPAC name of N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide (CID 158620907) is N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide.
What is the SMILES notation for N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide?
The canonical SMILES for N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide is CCCCCCCOc1cccc(C(=O)Nc2ccccc2S(=O)(=O)NC(C)=O)c1.CCCCCCCOc1cccc(C(=O)Nc2ccccc2SOON)c1.
What is the InChIKey of N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide?
The InChIKey is HXZAQPRMRZDWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S.C20H26N2O4S/c1-3-4-5-6-9-15-29-19-12-10-11-18(16-19)22(26)23-20-13-7-8-14-21(20)30(27,28)24-17(2)25;1-2-3-4-5-8-14-24-17-11-9-10-16(15-17)20(23)22-18-12-6-7-13-19(18)27-26-25-21/h7-8,10-14,16H,3-6,9,15H2,1-2H3,(H,23,26)(H,24,25);6-7,9-13,15H,2-5,8,14,21H2,1H3,(H,22,23).
What are the key properties of N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide?
N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide has a molecular weight of 823.05 g/mol, XLogP of 9.23, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(acetylsulfamoyl)phenyl]-3-heptoxybenzamide;N-(2-aminoperoxysulfanylphenyl)-3-heptoxybenzamide is sourced from PubChem (CID 158620907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).