N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide

C17H26N4O6S2 — CID 41332412

IUPACN-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O6S2/c1-28(24,25)18-14-7-11-19(12-8-14)16-6-5-15(13-17(16)21(22)23)29(26,27)20-9-3-2-4-10-20/h5-6,13-14,18H,2-4,7-12H2,1H3
InChIKeyKSTQPUJICXMDKD-UHFFFAOYSA-N
MW446.55 g/mol
LogP1.29
Rot. Bonds6

About N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide

N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide (PubChem CID 41332412) has the molecular formula C17H26N4O6S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
PubChem CID41332412
Molecular FormulaC17H26N4O6S2
Molecular Weight446.55 g/mol
Exact Mass446.13
IUPAC NameN-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O6S2/c1-28(24,25)18-14-7-11-19(12-8-14)16-6-5-15(13-17(16)21(22)23)29(26,27)20-9-3-2-4-10-20/h5-6,13-14,18H,2-4,7-12H2,1H3
InChIKeyKSTQPUJICXMDKD-UHFFFAOYSA-N
XLogP1.29
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.29
H-Bond Donors ≤ 51
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

N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16590084
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
CID 75432011
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55346931

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide (CID 41332412) is N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide?
The InChIKey is KSTQPUJICXMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O6S2/c1-28(24,25)18-14-7-11-19(12-8-14)16-6-5-15(13-17(16)21(22)23)29(26,27)20-9-3-2-4-10-20/h5-6,13-14,18H,2-4,7-12H2,1H3.
What are the key properties of N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide?
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide has a molecular weight of 446.55 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 41332412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).