2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide

C22H32N4O6S — CID 66833035

IUPAC2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C22H32N4O6S/c1-6-7-13-22(23-16(2)27,20(28)24-21(3,4)5)17-12-14-25(15-17)33(31,32)19-11-9-8-10-18(19)26(29)30/h6,8-11,17H,1,7,12-15H2,2-5H3,(H,23,27)(H,24,28)/t17-,22?/m1/s1
InChIKeyHFBFAUNWXTUNAP-PLEWWHCXSA-N
MW480.59 g/mol
LogP2.36
Rot. Bonds9

About 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide

2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide (PubChem CID 66833035) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide.

Molecular Properties

Compound Name2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide
PubChem CID66833035
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Name2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide
SMILESC=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C22H32N4O6S/c1-6-7-13-22(23-16(2)27,20(28)24-21(3,4)5)17-12-14-25(15-17)33(31,32)19-11-9-8-10-18(19)26(29)30/h6,8-11,17H,1,7,12-15H2,2-5H3,(H,23,27)(H,24,28)/t17-,22?/m1/s1
InChIKeyHFBFAUNWXTUNAP-PLEWWHCXSA-N
XLogP2.36
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 143174100
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide?
The IUPAC name of 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide (CID 66833035) is 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide.
What is the SMILES notation for 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide?
The canonical SMILES for 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide is C=CCCC(NC(C)=O)(C(=O)NC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide?
The InChIKey is HFBFAUNWXTUNAP-PLEWWHCXSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-6-7-13-22(23-16(2)27,20(28)24-21(3,4)5)17-12-14-25(15-17)33(31,32)19-11-9-8-10-18(19)26(29)30/h6,8-11,17H,1,7,12-15H2,2-5H3,(H,23,27)(H,24,28)/t17-,22?/m1/s1.
What are the key properties of 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide?
2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide has a molecular weight of 480.59 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide is sourced from PubChem (CID 66833035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).