N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide

C23H21ClN2O3S — CID 3765000

IUPACN-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-23(2,3)16-7-9-17(10-8-16)26-30(27,28)19-13-11-18(12-14-19)29-22-6-4-5-21(24)20(22)15-25/h4-14,26H,1-3H3
InChIKeyABGLRDHFJUJALZ-UHFFFAOYSA-N
MW440.95 g/mol
LogP6.10
Rot. Bonds5

About N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide

N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide (PubChem CID 3765000) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
PubChem CID3765000
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
SMILESCC(C)(C)c1ccc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-23(2,3)16-7-9-17(10-8-16)26-30(27,28)19-13-11-18(12-14-19)29-22-6-4-5-21(24)20(22)15-25/h4-14,26H,1-3H3
InChIKeyABGLRDHFJUJALZ-UHFFFAOYSA-N
XLogP6.10
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 3291661
4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide
CID 10230368
4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3816310
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate
CID 3773867
4-(3-chloro-2-cyanophenoxy)-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3868728
N-[4-(2-chlorophenoxy)phenyl]-4-(2-methoxyphenoxy)benzenesulfonamide
CID 3539405
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
4-(2-chlorophenoxy)-N-(4-nitrophenyl)benzenesulfonamide
CID 3535744
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191
4-(3-chloro-2-cyanophenoxy)-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 6733541
methyl 2-[2-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-5-methyl-1,3-thiazol-4-yl]acetate
CID 86594954

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide (CID 3765000) is N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide is CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(Oc3cccc(Cl)c3C#N)cc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide?
The InChIKey is ABGLRDHFJUJALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-23(2,3)16-7-9-17(10-8-16)26-30(27,28)19-13-11-18(12-14-19)29-22-6-4-5-21(24)20(22)15-25/h4-14,26H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide?
N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide is sourced from PubChem (CID 3765000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).