1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide

C18H21N5O6S — CID 55631351

IUPAC1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O6S/c1-21-12-15(30(28,29)22-8-3-2-4-9-22)11-16(21)18(25)20-19-17(24)13-6-5-7-14(10-13)23(26)27/h5-7,10-12H,2-4,8-9H2,1H3,(H,19,24)(H,20,25)
InChIKeyWYYYEBGUHQQBGO-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.18
Rot. Bonds5

About 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide

1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide (PubChem CID 55631351) has the molecular formula C18H21N5O6S and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
PubChem CID55631351
Molecular FormulaC18H21N5O6S
Molecular Weight435.46 g/mol
Exact Mass435.12
IUPAC Name1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N5O6S/c1-21-12-15(30(28,29)22-8-3-2-4-9-22)11-16(21)18(25)20-19-17(24)13-6-5-7-14(10-13)23(26)27/h5-7,10-12H,2-4,8-9H2,1H3,(H,19,24)(H,20,25)
InChIKeyWYYYEBGUHQQBGO-UHFFFAOYSA-N
XLogP1.18
TPSA143.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 131737969
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
2-fluoro-5-morpholin-4-ylsulfonyl-N'-(3-nitrobenzoyl)benzohydrazide
CID 24640858
1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
CID 55635234
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-piperidin-1-ylsulfonylphenyl)pyrrole-2-carboxamide
CID 55919434
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide?
The IUPAC name of 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide (CID 55631351) is 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide.
What is the SMILES notation for 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide?
The canonical SMILES for 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide?
The InChIKey is WYYYEBGUHQQBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6S/c1-21-12-15(30(28,29)22-8-3-2-4-9-22)11-16(21)18(25)20-19-17(24)13-6-5-7-14(10-13)23(26)27/h5-7,10-12H,2-4,8-9H2,1H3,(H,19,24)(H,20,25).
What are the key properties of 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide?
1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide has a molecular weight of 435.46 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide is sourced from PubChem (CID 55631351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).