N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C23H27ClN2O3S — CID 6555140

IUPACN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-15-3-9-20(10-4-15)30(28,29)26(22-13-19(24)8-5-16(22)2)14-23(27)25-21-12-17-6-7-18(21)11-17/h3-5,8-10,13,17-18,21H,6-7,11-12,14H2,1-2H3,(H,25,27)/t17-,18+,21-/m1/s1
InChIKeyCQCJOHRJHRYOAE-LVCYWYKZSA-N
MW447.00 g/mol
LogP4.46
Rot. Bonds6

About N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 6555140) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID6555140
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-15-3-9-20(10-4-15)30(28,29)26(22-13-19(24)8-5-16(22)2)14-23(27)25-21-12-17-6-7-18(21)11-17/h3-5,8-10,13,17-18,21H,6-7,11-12,14H2,1-2H3,(H,25,27)/t17-,18+,21-/m1/s1
InChIKeyCQCJOHRJHRYOAE-LVCYWYKZSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.46
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-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98139870
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1000636
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98252375
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetamide
CID 1263998
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50898162
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21213993
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6547549
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98168412
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 1338404
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5178927
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 154808483
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98231053

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 6555140) is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is CQCJOHRJHRYOAE-LVCYWYKZSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-15-3-9-20(10-4-15)30(28,29)26(22-13-19(24)8-5-16(22)2)14-23(27)25-21-12-17-6-7-18(21)11-17/h3-5,8-10,13,17-18,21H,6-7,11-12,14H2,1-2H3,(H,25,27)/t17-,18+,21-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 447.00 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 6555140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).