3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide

C21H27N3O5S — CID 24540229

IUPAC3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-3-4-5-6-13-29-17-10-8-16(9-11-17)20(25)23-24-21(26)19-14-18(30(22,27)28)12-7-15(19)2/h7-12,14H,3-6,13H2,1-2H3,(H,23,25)(H,24,26)(H2,22,27,28)
InChIKeyGRWBZPRGICTVRK-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.68
Rot. Bonds9

About 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide

3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide (PubChem CID 24540229) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide
PubChem CID24540229
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-3-4-5-6-13-29-17-10-8-16(9-11-17)20(25)23-24-21(26)19-14-18(30(22,27)28)12-7-15(19)2/h7-12,14H,3-6,13H2,1-2H3,(H,23,25)(H,24,26)(H2,22,27,28)
InChIKeyGRWBZPRGICTVRK-UHFFFAOYSA-N
XLogP2.68
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-(4-sulfamoylphenyl)benzamide
CID 4950602
N'-(4-hexoxybenzoyl)-2-hydroxybenzohydrazide
CID 5223816
4-heptoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783642
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-pentoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 17371674
2-bromo-N'-(4-heptoxybenzoyl)benzohydrazide
CID 4950819
[(4-octoxybenzoyl)amino]thiourea
CID 86177664
4-hexoxy-N'-(2-methylpropanoyl)benzohydrazide
CID 24677420
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4933795
N'-(4-heptoxybenzoyl)-3-methylbenzohydrazide
CID 4950738
N'-(4-hexoxybenzoyl)-2,5-dimethoxybenzohydrazide
CID 24677398

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide (CID 24540229) is 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide is CCCCCCOc1ccc(C(=O)NNC(=O)c2cc(S(N)(=O)=O)ccc2C)cc1.
What is the InChIKey of 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide?
The InChIKey is GRWBZPRGICTVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-3-4-5-6-13-29-17-10-8-16(9-11-17)20(25)23-24-21(26)19-14-18(30(22,27)28)12-7-15(19)2/h7-12,14H,3-6,13H2,1-2H3,(H,23,25)(H,24,26)(H2,22,27,28).
What are the key properties of 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide?
3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-hexoxybenzoyl)amino]carbamoyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24540229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).