N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

C22H31N3O5S — CID 98700907

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C22H31N3O5S/c1-14-3-6-19(25(27)28)13-21(14)31(29,30)24-9-7-17(8-10-24)22(26)23-15(2)20-12-16-4-5-18(20)11-16/h3,6,13,15-18,20H,4-5,7-12H2,1-2H3,(H,23,26)/t15-,16-,18-,20-/m0/s1
InChIKeyMSCDMBSSWNTZRX-DUPRYPCISA-N
MW449.57 g/mol
LogP3.24
Rot. Bonds6

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 98700907) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID98700907
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C22H31N3O5S/c1-14-3-6-19(25(27)28)13-21(14)31(29,30)24-9-7-17(8-10-24)22(26)23-15(2)20-12-16-4-5-18(20)11-16/h3,6,13,15-18,20H,4-5,7-12H2,1-2H3,(H,23,26)/t15-,16-,18-,20-/m0/s1
InChIKeyMSCDMBSSWNTZRX-DUPRYPCISA-N
XLogP3.24
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 43009333
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(4-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 43008993
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 98701102
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N'-(2-hydroxybenzoyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbohydrazide
CID 27693390
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55363627
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 98700907) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MSCDMBSSWNTZRX-DUPRYPCISA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-14-3-6-19(25(27)28)13-21(14)31(29,30)24-9-7-17(8-10-24)22(26)23-15(2)20-12-16-4-5-18(20)11-16/h3,6,13,15-18,20H,4-5,7-12H2,1-2H3,(H,23,26)/t15-,16-,18-,20-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 98700907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).