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

C29H31N3O6S2 — CID 167438435

IUPAC(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31N3O6S2/c1-19-9-12-21(13-10-19)40(35,36)31-23(15-16-39-4)29(34)30-24-17-20(11-14-27(24)37-3)32(2)25-18-28(33)38-26-8-6-5-7-22(25)26/h5-14,17-18,23,31H,15-16H2,1-4H3,(H,30,34)/t23-/m0/s1
InChIKeyKRYPQKNNGDNAOI-QHCPKHFHSA-N
MW581.72 g/mol
LogP4.92
Rot. Bonds11

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

(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 167438435) has the molecular formula C29H31N3O6S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID167438435
Molecular FormulaC29H31N3O6S2
Molecular Weight581.72 g/mol
Exact Mass581.17
IUPAC Name(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCOc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H31N3O6S2/c1-19-9-12-21(13-10-19)40(35,36)31-23(15-16-39-4)29(34)30-24-17-20(11-14-27(24)37-3)32(2)25-18-28(33)38-26-8-6-5-7-22(25)26/h5-14,17-18,23,31H,15-16H2,1-4H3,(H,30,34)/t23-/m0/s1
InChIKeyKRYPQKNNGDNAOI-QHCPKHFHSA-N
XLogP4.92
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 175389088
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
N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]pent-4-enamide
CID 135265412
formaldehyde;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one
CID 145279050
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
CID 24536653
methoxymethane;4-[4-methoxy-N-methyl-3-(methylamino)anilino]chromen-2-one;pentanedial
CID 145279080
2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
CID 55626826
N-[(2,4-dimethoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46673518

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 167438435) is (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1NC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is KRYPQKNNGDNAOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N3O6S2/c1-19-9-12-21(13-10-19)40(35,36)31-23(15-16-39-4)29(34)30-24-17-20(11-14-27(24)37-3)32(2)25-18-28(33)38-26-8-6-5-7-22(25)26/h5-14,17-18,23,31H,15-16H2,1-4H3,(H,30,34)/t23-/m0/s1.
What are the key properties of (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
(2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 581.72 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-methoxy-5-[methyl-(2-oxochromen-4-yl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 167438435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).