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

C21H22Cl2N2O3S — CID 98167306

IUPAC2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESO=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H22Cl2N2O3S/c22-18-9-8-16(12-19(18)23)25(29(27,28)17-4-2-1-3-5-17)13-21(26)24-20-11-14-6-7-15(20)10-14/h1-5,8-9,12,14-15,20H,6-7,10-11,13H2,(H,24,26)/t14-,15-,20+/m1/s1
InChIKeyHGUQHLLWEUHFAO-SXGZJXTBSA-N
MW453.39 g/mol
LogP4.49
Rot. Bonds6

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

2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 98167306) has the molecular formula C21H22Cl2N2O3S and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID98167306
Molecular FormulaC21H22Cl2N2O3S
Molecular Weight453.39 g/mol
Exact Mass452.07
IUPAC Name2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESO=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C21H22Cl2N2O3S/c22-18-9-8-16(12-19(18)23)25(29(27,28)17-4-2-1-3-5-17)13-21(26)24-20-11-14-6-7-15(20)10-14/h1-5,8-9,12,14-15,20H,6-7,10-11,13H2,(H,24,26)/t14-,15-,20+/m1/s1
InChIKeyHGUQHLLWEUHFAO-SXGZJXTBSA-N
XLogP4.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98230633
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2899804
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2978659
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-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6555093
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5178927
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)-4-ethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 3142639
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98252375
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)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 98167306) is 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide is O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is HGUQHLLWEUHFAO-SXGZJXTBSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3S/c22-18-9-8-16(12-19(18)23)25(29(27,28)17-4-2-1-3-5-17)13-21(26)24-20-11-14-6-7-15(20)10-14/h1-5,8-9,12,14-15,20H,6-7,10-11,13H2,(H,24,26)/t14-,15-,20+/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide?
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 453.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 98167306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).