N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide

C25H27BrN2O5S — CID 94861527

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cccc(N(CC(=O)N[C@@H](C)c2cccc(Br)c2)S(=O)(=O)c2cc(C)ccc2OC)c1
InChIInChI=1S/C25H27BrN2O5S/c1-17-11-12-23(33-4)24(13-17)34(30,31)28(21-9-6-10-22(15-21)32-3)16-25(29)27-18(2)19-7-5-8-20(26)14-19/h5-15,18H,16H2,1-4H3,(H,27,29)/t18-/m0/s1
InChIKeyQHYBNCABFUWEHI-SFHVURJKSA-N
MW547.47 g/mol
LogP4.85
Rot. Bonds9

About N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide

N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide (PubChem CID 94861527) has the molecular formula C25H27BrN2O5S and a molecular weight of 547.47 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
PubChem CID94861527
Molecular FormulaC25H27BrN2O5S
Molecular Weight547.47 g/mol
Exact Mass546.08
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1cccc(N(CC(=O)N[C@@H](C)c2cccc(Br)c2)S(=O)(=O)c2cc(C)ccc2OC)c1
InChIInChI=1S/C25H27BrN2O5S/c1-17-11-12-23(33-4)24(13-17)34(30,31)28(21-9-6-10-22(15-21)32-3)16-25(29)27-18(2)19-7-5-8-20(26)14-19/h5-15,18H,16H2,1-4H3,(H,27,29)/t18-/m0/s1
InChIKeyQHYBNCABFUWEHI-SFHVURJKSA-N
XLogP4.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 94861525
N-[1-(3-bromophenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 43891541
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 92678299
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30306538
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94861508
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28547217
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43876650
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92682371
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28548002
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1-phenylethyl)acetamide
CID 3139129
2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 126395506
2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872424

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide (CID 94861527) is N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide is COc1cccc(N(CC(=O)N[C@@H](C)c2cccc(Br)c2)S(=O)(=O)c2cc(C)ccc2OC)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is QHYBNCABFUWEHI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27BrN2O5S/c1-17-11-12-23(33-4)24(13-17)34(30,31)28(21-9-6-10-22(15-21)32-3)16-25(29)27-18(2)19-7-5-8-20(26)14-19/h5-15,18H,16H2,1-4H3,(H,27,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 547.47 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 94861527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).