N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide

C17H17Cl4N3O3S — CID 30255802

IUPACN-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)NNc2c(Cl)cc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C17H17Cl4N3O3S/c1-17(2,3)24-28(26,27)14-6-9(4-5-11(14)19)16(25)23-22-15-12(20)7-10(18)8-13(15)21/h4-8,22,24H,1-3H3,(H,23,25)
InChIKeyQKJJUKGRMJMBGO-UHFFFAOYSA-N
MW485.22 g/mol
LogP5.13
Rot. Bonds5

About N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide

N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide (PubChem CID 30255802) has the molecular formula C17H17Cl4N3O3S and a molecular weight of 485.22 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide
PubChem CID30255802
Molecular FormulaC17H17Cl4N3O3S
Molecular Weight485.22 g/mol
Exact Mass482.97
IUPAC NameN-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)NNc2c(Cl)cc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C17H17Cl4N3O3S/c1-17(2,3)24-28(26,27)14-6-9(4-5-11(14)19)16(25)23-22-15-12(20)7-10(18)8-13(15)21/h4-8,22,24H,1-3H3,(H,23,25)
InChIKeyQKJJUKGRMJMBGO-UHFFFAOYSA-N
XLogP5.13
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylsulfamoyl)-4-chloro-N-propylbenzamide
CID 34827308
3-(tert-butylsulfamoyl)-4-chloro-N-(1-hydroxypropan-2-yl)benzamide
CID 78856600
4-methyl-3-piperidin-1-ylsulfonyl-N'-(2,4,6-trichlorophenyl)benzohydrazide
CID 26251360
2,2-dimethyl-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]propanamide
CID 35185117
N-tert-butyl-2-chloro-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 31737799
3-(tert-butylsulfamoyl)-4-chloro-N-(2,4-difluorophenyl)benzamide
CID 34827235
3-(tert-butylsulfamoyl)-4-chloro-N-(4-methyl-2-pyridinyl)benzamide
CID 35344934
methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate
CID 2529890
3-(tert-butylsulfamoyl)-4-chloro-N-(3-chloro-4-cyanophenyl)benzamide
CID 30245415
3-(tert-butylsulfamoyl)-4-fluoro-N-methylbenzamide
CID 47165468
N-tert-butyl-2-chloro-5-methylbenzenesulfonamide
CID 117064126
4-(methoxymethyl)-N'-(2,4,6-trichlorophenyl)benzohydrazide
CID 30859143

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide (CID 30255802) is N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(C(=O)NNc2c(Cl)cc(Cl)cc2Cl)ccc1Cl.
What is the InChIKey of N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide?
The InChIKey is QKJJUKGRMJMBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl4N3O3S/c1-17(2,3)24-28(26,27)14-6-9(4-5-11(14)19)16(25)23-22-15-12(20)7-10(18)8-13(15)21/h4-8,22,24H,1-3H3,(H,23,25).
What are the key properties of N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide?
N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide has a molecular weight of 485.22 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-5-[(2,4,6-trichloroanilino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 30255802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).