2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide

C21H23BrN2O3S — CID 6555093

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H23BrN2O3S/c22-17-5-4-6-18(13-17)24(28(26,27)19-7-2-1-3-8-19)14-21(25)23-20-12-15-9-10-16(20)11-15/h1-8,13,15-16,20H,9-12,14H2,(H,23,25)/t15-,16+,20-/m1/s1
InChIKeyKGSOZYOLNIZGFG-GQIGUUNPSA-N
MW463.40 g/mol
LogP3.95
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 6555093) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID6555093
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESO=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H23BrN2O3S/c22-17-5-4-6-18(13-17)24(28(26,27)19-7-2-1-3-8-19)14-21(25)23-20-12-15-9-10-16(20)11-15/h1-8,13,15-16,20H,9-12,14H2,(H,23,25)/t15-,16+,20-/m1/s1
InChIKeyKGSOZYOLNIZGFG-GQIGUUNPSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98137914
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2897537
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2897054
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 1202342
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98167306
N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 2929593
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 23229792
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-cycloheptylacetamide
CID 1320768
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6554150
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98230633
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 2235999
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 7030100

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 6555093) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide is O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is KGSOZYOLNIZGFG-GQIGUUNPSA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c22-17-5-4-6-18(13-17)24(28(26,27)19-7-2-1-3-8-19)14-21(25)23-20-12-15-9-10-16(20)11-15/h1-8,13,15-16,20H,9-12,14H2,(H,23,25)/t15-,16+,20-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 463.40 g/mol, XLogP of 3.95, 6 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,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 6555093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).