2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide

C20H28N4O5S — CID 55729415

IUPAC2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O5S/c25-20(16-14-19(16)24(26)27)21-17-13-15(30(28,29)23-11-5-2-6-12-23)7-8-18(17)22-9-3-1-4-10-22/h7-8,13,16,19H,1-6,9-12,14H2,(H,21,25)
InChIKeyUTHUCKNXVNGBFZ-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.46
Rot. Bonds6

About 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide

2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide (PubChem CID 55729415) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide
PubChem CID55729415
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C20H28N4O5S/c25-20(16-14-19(16)24(26)27)21-17-13-15(30(28,29)23-11-5-2-6-12-23)7-8-18(17)22-9-3-1-4-10-22/h7-8,13,16,19H,1-6,9-12,14H2,(H,21,25)
InChIKeyUTHUCKNXVNGBFZ-UHFFFAOYSA-N
XLogP2.46
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.46
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

2-methyl-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)cyclopropane-1-carboxamide
CID 5207383
N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 7551095
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)cyclopentanecarboxamide
CID 3938418
N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]cyclohexanecarboxamide
CID 17422008
3-methyl-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)butanamide
CID 52891957
N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 55605896
1-(4-methylphenyl)sulfonyl-3-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)urea
CID 5020019
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)prop-2-enamide
CID 166404561
4-acetamido-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26524447
1-cyclopropyl-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55374603
2-chloro-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 5092221
N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)butanamide
CID 4296426

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide (CID 55729415) is 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide is O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)C1CC1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide?
The InChIKey is UTHUCKNXVNGBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c25-20(16-14-19(16)24(26)27)21-17-13-15(30(28,29)23-11-5-2-6-12-23)7-8-18(17)22-9-3-1-4-10-22/h7-8,13,16,19H,1-6,9-12,14H2,(H,21,25).
What are the key properties of 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide?
2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 55729415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).