N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide

C27H27ClN2O4S — CID 58536779

IUPACN-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(C2=CC(Cl)=CCC2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12
InChIInChI=1S/C27H27ClN2O4S/c1-27(2,3)23-14-21(20-13-18(28)8-11-24(20)31)25-22(26(23)34-4)12-17(15-29-25)16-6-9-19(10-7-16)30-35(5,32)33/h6-10,12-15,30H,11H2,1-5H3
InChIKeyKVUZHLPITHGTFB-UHFFFAOYSA-N
MW511.04 g/mol
LogP6.06
Rot. Bonds5

About N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide

N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide (PubChem CID 58536779) has the molecular formula C27H27ClN2O4S and a molecular weight of 511.04 g/mol. Its IUPAC name is N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide
PubChem CID58536779
Molecular FormulaC27H27ClN2O4S
Molecular Weight511.04 g/mol
Exact Mass510.14
IUPAC NameN-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(C2=CC(Cl)=CCC2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12
InChIInChI=1S/C27H27ClN2O4S/c1-27(2,3)23-14-21(20-13-18(28)8-11-24(20)31)25-22(26(23)34-4)12-17(15-29-25)16-6-9-19(10-7-16)30-35(5,32)33/h6-10,12-15,30H,11H2,1-5H3
InChIKeyKVUZHLPITHGTFB-UHFFFAOYSA-N
XLogP6.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[8-bromo-5-methoxy-6-(2,2,2-trifluoroethyl)quinolin-3-yl]phenyl]methanesulfonamide
CID 67127324
N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide
CID 58536728
4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzenesulfonic acid
CID 123981263
N-[3-[6-tert-butyl-5-methoxy-8-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]oxypropyl]methanesulfonamide
CID 58536717
2-(6-tert-butyl-5-methoxyquinolin-8-yl)cyclohexa-2,4-dien-1-one
CID 58536770
4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)quinolin-3-yl]benzamide
CID 68758208
N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide
CID 58536684
4-[3-[4-(methanesulfonamido)phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzamide
CID 146685867
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-methoxy-4-oxo-3H-pyridin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 160904517
N-[6-(5-benzoyl-3-tert-butyl-2-methoxyphenyl)naphthalen-2-yl]methanesulfonamide
CID 46932096
1-[3-tert-butyl-5-[6-(methanesulfonamido)naphthalen-2-yl]-4-methoxyphenyl]-3-phenylurea
CID 46931799
N-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-4-(methanesulfonamido)benzamide
CID 67286646

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide (CID 58536779) is N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide is COc1c(C(C)(C)C)cc(C2=CC(Cl)=CCC2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12.
What is the InChIKey of N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide?
The InChIKey is KVUZHLPITHGTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4S/c1-27(2,3)23-14-21(20-13-18(28)8-11-24(20)31)25-22(26(23)34-4)12-17(15-29-25)16-6-9-19(10-7-16)30-35(5,32)33/h6-10,12-15,30H,11H2,1-5H3.
What are the key properties of N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide?
N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide has a molecular weight of 511.04 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58536779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).