4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide

C27H24ClN3O2S — CID 146721651

IUPAC4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc(C#N)c2Cl)c2cccnc12
InChIInChI=1S/C27H24ClN3O2S/c1-17-7-13-21(22-6-5-15-30-26(17)22)24-23(14-8-18(16-29)25(24)28)31-34(32,33)20-11-9-19(10-12-20)27(2,3)4/h5-15,31H,1-4H3
InChIKeyRFCLDJYJUVNWBW-UHFFFAOYSA-N
MW490.03 g/mol
LogP6.83
Rot. Bonds4

About 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide (PubChem CID 146721651) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide
PubChem CID146721651
Molecular FormulaC27H24ClN3O2S
Molecular Weight490.03 g/mol
Exact Mass489.13
IUPAC Name4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc(C#N)c2Cl)c2cccnc12
InChIInChI=1S/C27H24ClN3O2S/c1-17-7-13-21(22-6-5-15-30-26(17)22)24-23(14-8-18(16-29)25(24)28)31-34(32,33)20-11-9-19(10-12-20)27(2,3)4/h5-15,31H,1-4H3
InChIKeyRFCLDJYJUVNWBW-UHFFFAOYSA-N
XLogP6.83
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[3-chloro-2-quinolin-5-yl-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 174819874
4-tert-butyl-N-[4-chloro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]benzenesulfonamide
CID 25134676
4-chloro-N-(8-hydroxyquinolin-5-yl)benzenesulfonamide
CID 2318680
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24994499
6-[(4-tert-butylphenyl)sulfonylamino]-3-cyano-N-formyl-2-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 137447562
4-cyano-N-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 79043385
4-tert-butyl-N-[7-chloro-2-(2-cyano-5-methyl-3-pyridinyl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide
CID 118205008
N-(5-bromoquinolin-8-yl)-4-methylbenzenesulfonamide
CID 1380885
4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 2398569
ethane;5-methylquinoline-8-carbonitrile
CID 143801649

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide (CID 146721651) is 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc(C#N)c2Cl)c2cccnc12.
What is the InChIKey of 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide?
The InChIKey is RFCLDJYJUVNWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c1-17-7-13-21(22-6-5-15-30-26(17)22)24-23(14-8-18(16-29)25(24)28)31-34(32,33)20-11-9-19(10-12-20)27(2,3)4/h5-15,31H,1-4H3.
What are the key properties of 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide has a molecular weight of 490.03 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-chloro-4-cyano-2-(8-methylquinolin-5-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 146721651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).