(2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide

C31H50N4O6S2 — CID 14981578

IUPAC(2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide
SMILESCc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCOCC2)C3(C)C)CC1
InChIInChI=1S/C31H50N4O6S2/c1-23-7-5-6-8-27(23)34-14-16-35(17-15-34)43(39,40)22-31-13-9-24(30(31,2)3)21-28(31)33-29(36)26(12-20-42(4,37)38)32-25-10-18-41-19-11-25/h5-8,24-26,28,32H,9-22H2,1-4H3,(H,33,36)/t24?,26-,28-,31+/m0/s1
InChIKeyRCRXYLXZXVEDIM-UZOCLWNNSA-N
MW638.90 g/mol
LogP2.33
Rot. Bonds11

About (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide

(2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide (PubChem CID 14981578) has the molecular formula C31H50N4O6S2 and a molecular weight of 638.90 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide
PubChem CID14981578
Molecular FormulaC31H50N4O6S2
Molecular Weight638.90 g/mol
Exact Mass638.32
IUPAC Name(2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide
SMILESCc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCOCC2)C3(C)C)CC1
InChIInChI=1S/C31H50N4O6S2/c1-23-7-5-6-8-27(23)34-14-16-35(17-15-34)43(39,40)22-31-13-9-24(30(31,2)3)21-28(31)33-29(36)26(12-20-42(4,37)38)32-25-10-18-41-19-11-25/h5-8,24-26,28,32H,9-22H2,1-4H3,(H,33,36)/t24?,26-,28-,31+/m0/s1
InChIKeyRCRXYLXZXVEDIM-UZOCLWNNSA-N
XLogP2.33
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.90
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide with MolForge

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Related Compounds

(2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 57108231
(2S)-2-amino-N-[(1R,2S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 98104674
(2S)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-2-[(1,1-dioxothian-4-yl)amino]-3-hydroxypropanamide
CID 56978553
methyl 7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 21476321
(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 10483039
(2S)-2-amino-4-methylsulfonyl-N-[(1R,2S,4S)-2,7,7-trimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]butanamide
CID 70043915
(2S)-N-[(1R,4S)-7,7-dimethyl-1-(spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-3-(1H-imidazol-5-yl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]propanamide
CID 101120137
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 11755934
2-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanylidene]ethanamine
CID 70050352
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide
CID 10414380
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
(1S,2R,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10386472

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide?
The IUPAC name of (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide (CID 14981578) is (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide.
What is the SMILES notation for (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide?
The canonical SMILES for (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide is Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CCC(C[C@@H]2NC(=O)[C@H](CCS(C)(=O)=O)NC2CCOCC2)C3(C)C)CC1.
What is the InChIKey of (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide?
The InChIKey is RCRXYLXZXVEDIM-UZOCLWNNSA-N. The full InChI is InChI=1S/C31H50N4O6S2/c1-23-7-5-6-8-27(23)34-14-16-35(17-15-34)43(39,40)22-31-13-9-24(30(31,2)3)21-28(31)33-29(36)26(12-20-42(4,37)38)32-25-10-18-41-19-11-25/h5-8,24-26,28,32H,9-22H2,1-4H3,(H,33,36)/t24?,26-,28-,31+/m0/s1.
What are the key properties of (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide?
(2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide has a molecular weight of 638.90 g/mol, XLogP of 2.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide is sourced from PubChem (CID 14981578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).