2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide

C26H29BrN2O3S — CID 98053757

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H29BrN2O3S/c1-19(20-13-15-21(16-14-20)26(2,3)4)28-25(30)18-29(23-10-8-9-22(27)17-23)33(31,32)24-11-6-5-7-12-24/h5-17,19H,18H2,1-4H3,(H,28,30)/t19-/m0/s1
InChIKeyHUISWDHCUGWVES-IBGZPJMESA-N
MW529.50 g/mol
LogP5.82
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide (PubChem CID 98053757) has the molecular formula C26H29BrN2O3S and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide
PubChem CID98053757
Molecular FormulaC26H29BrN2O3S
Molecular Weight529.50 g/mol
Exact Mass528.11
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H29BrN2O3S/c1-19(20-13-15-21(16-14-20)26(2,3)4)28-25(30)18-29(23-10-8-9-22(27)17-23)33(31,32)24-11-6-5-7-12-24/h5-17,19H,18H2,1-4H3,(H,28,30)/t19-/m0/s1
InChIKeyHUISWDHCUGWVES-IBGZPJMESA-N
XLogP5.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304187
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43901799
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 99938163
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 30306538
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30175041
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43891929
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1R)-1-phenylethyl]acetamide
CID 40899188
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304561
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1-phenylethyl)acetamide
CID 3139129
N-[1-(4-tert-butylphenyl)ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 43900174
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43894123
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92682371

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide (CID 98053757) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide is C[C@H](NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide?
The InChIKey is HUISWDHCUGWVES-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29BrN2O3S/c1-19(20-13-15-21(16-14-20)26(2,3)4)28-25(30)18-29(23-10-8-9-22(27)17-23)33(31,32)24-11-6-5-7-12-24/h5-17,19H,18H2,1-4H3,(H,28,30)/t19-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide has a molecular weight of 529.50 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S)-1-(4-tert-butylphenyl)ethyl]acetamide is sourced from PubChem (CID 98053757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).