2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

C19H21N3O5S2 — CID 2121931

IUPAC2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H21N3O5S2/c23-19(14-28-17-8-6-16(7-9-17)22(24)25)20-15-4-10-18(11-5-15)29(26,27)21-12-2-1-3-13-21/h4-11H,1-3,12-14H2,(H,20,23)
InChIKeyXVHGMCCRJCUTLN-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.50
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide

2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 2121931) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID2121931
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H21N3O5S2/c23-19(14-28-17-8-6-16(7-9-17)22(24)25)20-15-4-10-18(11-5-15)29(26,27)21-12-2-1-3-13-21/h4-11H,1-3,12-14H2,(H,20,23)
InChIKeyXVHGMCCRJCUTLN-UHFFFAOYSA-N
XLogP3.50
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
2-(4-methoxyphenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 28633089
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 16935132
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 30857592
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide (CID 2121931) is 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is XVHGMCCRJCUTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c23-19(14-28-17-8-6-16(7-9-17)22(24)25)20-15-4-10-18(11-5-15)29(26,27)21-12-2-1-3-13-21/h4-11H,1-3,12-14H2,(H,20,23).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide?
2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 435.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 2121931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).