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

C22H25ClN2O3S — CID 98230633

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-15-7-10-18(13-20(15)23)25(29(27,28)19-5-3-2-4-6-19)14-22(26)24-21-12-16-8-9-17(21)11-16/h2-7,10,13,16-17,21H,8-9,11-12,14H2,1H3,(H,24,26)/t16-,17-,21+/m0/s1
InChIKeyDKXSREYRDUVDKW-XGHQBKJUSA-N
MW432.97 g/mol
LogP4.15
Rot. Bonds6

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

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 98230633) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID98230633
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H25ClN2O3S/c1-15-7-10-18(13-20(15)23)25(29(27,28)19-5-3-2-4-6-19)14-22(26)24-21-12-16-8-9-17(21)11-16/h2-7,10,13,16-17,21H,8-9,11-12,14H2,1H3,(H,24,26)/t16-,17-,21+/m0/s1
InChIKeyDKXSREYRDUVDKW-XGHQBKJUSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5178927
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98167306
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2899804
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98252375
N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 2929593
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6959125
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)-2,5-dichloroanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2978659
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6555093
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 7030100
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 2235999
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2897054

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 98230633) is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is Cc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is DKXSREYRDUVDKW-XGHQBKJUSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-15-7-10-18(13-20(15)23)25(29(27,28)19-5-3-2-4-6-19)14-22(26)24-21-12-16-8-9-17(21)11-16/h2-7,10,13,16-17,21H,8-9,11-12,14H2,1H3,(H,24,26)/t16-,17-,21+/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 432.97 g/mol, XLogP of 4.15, 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-chloro-4-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 98230633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).