2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide

C40H57ClN4O5S — CID 136900267

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NC1=C(C)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(C)=C(Cl)C1=O
InChIInChI=1S/C40H57ClN4O5S/c1-13-32(50-33-20-17-28(39(8,9)14-2)24-30(33)40(10,11)15-3)38(47)44-36-27(7)35(26(6)34(41)37(36)46)43-31-19-18-29(23-25(31)5)45(16-4)22-21-42-51(12,48)49/h17-20,23-24,32,42H,13-16,21-22H2,1-12H3,(H,44,47)/b43-35+
InChIKeyKYGSSMKHPNYPMG-AMOOHMQNSA-N
MW741.44 g/mol
LogP8.16
Rot. Bonds16

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide (PubChem CID 136900267) has the molecular formula C40H57ClN4O5S and a molecular weight of 741.44 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide
PubChem CID136900267
Molecular FormulaC40H57ClN4O5S
Molecular Weight741.44 g/mol
Exact Mass740.37
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NC1=C(C)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(C)=C(Cl)C1=O
InChIInChI=1S/C40H57ClN4O5S/c1-13-32(50-33-20-17-28(39(8,9)14-2)24-30(33)40(10,11)15-3)38(47)44-36-27(7)35(26(6)34(41)37(36)46)43-31-19-18-29(23-25(31)5)45(16-4)22-21-42-51(12,48)49/h17-20,23-24,32,42H,13-16,21-22H2,1-12H3,(H,44,47)/b43-35+
InChIKeyKYGSSMKHPNYPMG-AMOOHMQNSA-N
XLogP8.16
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.44
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide with MolForge

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Related Compounds

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
CID 21303667
N-[2-chloro-5-[2-[2-(2,2-dimethylpropyl)-4-(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-methyl-3-oxopentanamide
CID 20781901
N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
CID 59694897
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
CID 57239890
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
CID 21426824
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide
CID 20680169
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide (CID 136900267) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)NC1=C(C)/C(=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)C(C)=C(Cl)C1=O.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide?
The InChIKey is KYGSSMKHPNYPMG-AMOOHMQNSA-N. The full InChI is InChI=1S/C40H57ClN4O5S/c1-13-32(50-33-20-17-28(39(8,9)14-2)24-30(33)40(10,11)15-3)38(47)44-36-27(7)35(26(6)34(41)37(36)46)43-31-19-18-29(23-25(31)5)45(16-4)22-21-42-51(12,48)49/h17-20,23-24,32,42H,13-16,21-22H2,1-12H3,(H,44,47)/b43-35+.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide has a molecular weight of 741.44 g/mol, XLogP of 8.16, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[5-chloro-3-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2,4-dimethyl-6-oxocyclohexa-1,4-dien-1-yl]butanamide is sourced from PubChem (CID 136900267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).