N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

C30H33N3O6S — CID 175389088

IUPACN-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H33N3O6S/c1-19(2)16-25(32-40(36,37)22-13-10-20(3)11-14-22)30(35)31-24-17-21(12-15-28(24)38-5)33(4)26-18-29(34)39-27-9-7-6-8-23(26)27/h6-15,17-19,25,32H,16H2,1-5H3,(H,31,35)
InChIKeyJKXABSPIVKAGQX-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.21
Rot. Bonds10

About N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (PubChem CID 175389088) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
PubChem CID175389088
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC NameN-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H33N3O6S/c1-19(2)16-25(32-40(36,37)22-13-10-20(3)11-14-22)30(35)31-24-17-21(12-15-28(24)38-5)33(4)26-18-29(34)39-27-9-7-6-8-23(26)27/h6-15,17-19,25,32H,16H2,1-5H3,(H,31,35)
InChIKeyJKXABSPIVKAGQX-UHFFFAOYSA-N
XLogP5.21
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 167438435
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-(propan-2-ylamino)propanamide
CID 175380473
methyl 2-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]anilino]-2-oxoacetate
CID 135259626
(2S)-2-amino-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-phenylacetamide
CID 167438387
(2S)-2-(dibutylamino)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]propanamide
CID 175862582
[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl] 4-methylbenzenesulfonate
CID 135265484
(2S)-N-(2-methoxy-5-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 92665432
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]pent-4-enamide
CID 135265412
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]heptanamide
CID 135259614
formaldehyde;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one
CID 145279050
methoxymethane;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one;pentanedial
CID 145279080
4-[3-(2-amino-3-hydroxybutanoyl)-4-methoxy-N-methylanilino]chromen-2-one
CID 175576953

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The IUPAC name of N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide (CID 175389088) is N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
The InChIKey is JKXABSPIVKAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-19(2)16-25(32-40(36,37)22-13-10-20(3)11-14-22)30(35)31-24-17-21(12-15-28(24)38-5)33(4)26-18-29(34)39-27-9-7-6-8-23(26)27/h6-15,17-19,25,32H,16H2,1-5H3,(H,31,35).
What are the key properties of N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide?
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide has a molecular weight of 563.68 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 175389088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).