N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

C19H22N4O6S2 — CID 30117298

IUPACN-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIInChI=1S/C19H22N4O6S2/c1-29-17-11-14(23(25)26)5-7-16(17)21-18(24)13-30-19-8-6-15(12-20-19)31(27,28)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,24)
InChIKeyFKRLPSAMOVIGDS-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.90
Rot. Bonds8

About N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 30117298) has the molecular formula C19H22N4O6S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID30117298
Molecular FormulaC19H22N4O6S2
Molecular Weight466.54 g/mol
Exact Mass466.10
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIInChI=1S/C19H22N4O6S2/c1-29-17-11-14(23(25)26)5-7-16(17)21-18(24)13-30-19-8-6-15(12-20-19)31(27,28)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,24)
InChIKeyFKRLPSAMOVIGDS-UHFFFAOYSA-N
XLogP2.90
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7759366
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313696
N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7594047
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)propanamide
CID 763228
methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7593941
1-(3,4-dimethoxyphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976759
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
N-(4-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117204
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 41481598

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (CID 30117298) is N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is FKRLPSAMOVIGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S2/c1-29-17-11-14(23(25)26)5-7-16(17)21-18(24)13-30-19-8-6-15(12-20-19)31(27,28)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,24).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 466.54 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 30117298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).