(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide

C23H31ClN2O5S — CID 125066054

IUPAC(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H31ClN2O5S/c1-16(26(32(6,28)29)18-9-12-21(30-5)20(24)15-18)22(27)25-13-14-31-19-10-7-17(8-11-19)23(2,3)4/h7-12,15-16H,13-14H2,1-6H3,(H,25,27)/t16-/m1/s1
InChIKeyZKHUUTYMYMLVEL-MRXNPFEDSA-N
MW483.03 g/mol
LogP4.00
Rot. Bonds9

About (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide

(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 125066054) has the molecular formula C23H31ClN2O5S and a molecular weight of 483.03 g/mol. Its IUPAC name is (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID125066054
Molecular FormulaC23H31ClN2O5S
Molecular Weight483.03 g/mol
Exact Mass482.16
IUPAC Name(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C23H31ClN2O5S/c1-16(26(32(6,28)29)18-9-12-21(30-5)20(24)15-18)22(27)25-13-14-31-19-10-7-17(8-11-19)23(2,3)4/h7-12,15-16H,13-14H2,1-6H3,(H,25,27)/t16-/m1/s1
InChIKeyZKHUUTYMYMLVEL-MRXNPFEDSA-N
XLogP4.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
CID 125078154
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125088242
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132667602
(2R)-N-[2-(4-chlorophenoxy)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 125057542
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 125066082
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 133252034
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 92685213
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 133252039
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 99971461
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide (CID 125066054) is (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is ZKHUUTYMYMLVEL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31ClN2O5S/c1-16(26(32(6,28)29)18-9-12-21(30-5)20(24)15-18)22(27)25-13-14-31-19-10-7-17(8-11-19)23(2,3)4/h7-12,15-16H,13-14H2,1-6H3,(H,25,27)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 483.03 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125066054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).