3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide

C20H22N6O4S — CID 164907756

IUPAC3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide
SMILESCCCCc1cn(-c2ccc(C(=O)NNC(=O)c3cccc(S(N)(=O)=O)c3)cc2)nn1
InChIInChI=1S/C20H22N6O4S/c1-2-3-6-16-13-26(25-22-16)17-10-8-14(9-11-17)19(27)23-24-20(28)15-5-4-7-18(12-15)31(21,29)30/h4-5,7-13H,2-3,6H2,1H3,(H,23,27)(H,24,28)(H2,21,29,30)
InChIKeyYBDYQTOXOVRCEQ-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.33
Rot. Bonds7

About 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide

3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 164907756) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID164907756
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide
SMILESCCCCc1cn(-c2ccc(C(=O)NNC(=O)c3cccc(S(N)(=O)=O)c3)cc2)nn1
InChIInChI=1S/C20H22N6O4S/c1-2-3-6-16-13-26(25-22-16)17-10-8-14(9-11-17)19(27)23-24-20(28)15-5-4-7-18(12-15)31(21,29)30/h4-5,7-13H,2-3,6H2,1H3,(H,23,27)(H,24,28)(H2,21,29,30)
InChIKeyYBDYQTOXOVRCEQ-UHFFFAOYSA-N
XLogP1.33
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butyltriazol-1-yl)-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 164907696
N'-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]benzoyl]-4-(4-butyltriazol-1-yl)benzohydrazide;ethane
CID 164907697
4-butyl-1-phenyltriazole
CID 25191665
4-(4-pentyltriazol-1-yl)phenol
CID 122501204
N-(2-amino-3H-benzimidazol-5-yl)-4-(4-decyltriazol-1-yl)benzamide;hydrochloride
CID 54582789
N-ethyl-3-sulfamoylbenzamide
CID 43089872
1-[4-(4-butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)propan-2-one
CID 159009717
4-[4-[2-(dimethylamino)ethyl]triazol-1-yl]benzenesulfonamide
CID 146135406
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
2-[1-(4-butylphenyl)triazol-4-yl]acetic acid
CID 112519149
2,5-bis[4-(4-butyltriazol-1-yl)phenyl]-1,3,4-oxadiazole
CID 164907754
3-butanoylbenzenesulfonamide
CID 63839666

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide (CID 164907756) is 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide is CCCCc1cn(-c2ccc(C(=O)NNC(=O)c3cccc(S(N)(=O)=O)c3)cc2)nn1.
What is the InChIKey of 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is YBDYQTOXOVRCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-2-3-6-16-13-26(25-22-16)17-10-8-14(9-11-17)19(27)23-24-20(28)15-5-4-7-18(12-15)31(21,29)30/h4-5,7-13H,2-3,6H2,1H3,(H,23,27)(H,24,28)(H2,21,29,30).
What are the key properties of 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide?
3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 442.50 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 164907756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).