2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide

C23H35N3O4S — CID 98606271

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
SMILESCC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H35N3O4S/c1-16(2)15-24-21-6-5-20(31(28,29)26-7-9-30-10-8-26)14-22(21)25-23(27)13-19-12-17-3-4-18(19)11-17/h5-6,14,16-19,24H,3-4,7-13,15H2,1-2H3,(H,25,27)/t17-,18-,19+/m0/s1
InChIKeyKKOHCUVXMYLOJZ-GBESFXJTSA-N
MW449.62 g/mol
LogP3.54
Rot. Bonds8

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide (PubChem CID 98606271) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
PubChem CID98606271
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide
SMILESCC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H35N3O4S/c1-16(2)15-24-21-6-5-20(31(28,29)26-7-9-30-10-8-26)14-22(21)25-23(27)13-19-12-17-3-4-18(19)11-17/h5-6,14,16-19,24H,3-4,7-13,15H2,1-2H3,(H,25,27)/t17-,18-,19+/m0/s1
InChIKeyKKOHCUVXMYLOJZ-GBESFXJTSA-N
XLogP3.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 11914344
3-cyclopentyl-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]propanamide
CID 25336261
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 98312655
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4193432
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919386
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 11936334
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 98599209
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 21174722

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide (CID 98606271) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide is CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The InChIKey is KKOHCUVXMYLOJZ-GBESFXJTSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-16(2)15-24-21-6-5-20(31(28,29)26-7-9-30-10-8-26)14-22(21)25-23(27)13-19-12-17-3-4-18(19)11-17/h5-6,14,16-19,24H,3-4,7-13,15H2,1-2H3,(H,25,27)/t17-,18-,19+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(2-methylpropylamino)-5-morpholin-4-ylsulfonylphenyl]acetamide is sourced from PubChem (CID 98606271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).