N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide

C19H29N5O5S — CID 30869113

IUPACN-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H29N5O5S/c1-3-20-19(25)15-6-8-22(9-7-15)17-5-4-16(14-18(17)24(26)27)30(28,29)23-12-10-21(2)11-13-23/h4-5,14-15H,3,6-13H2,1-2H3,(H,20,25)
InChIKeyDNTLEHJRMGNCFH-UHFFFAOYSA-N
MW439.54 g/mol
LogP0.88
Rot. Bonds6

About N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide

N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide (PubChem CID 30869113) has the molecular formula C19H29N5O5S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
PubChem CID30869113
Molecular FormulaC19H29N5O5S
Molecular Weight439.54 g/mol
Exact Mass439.19
IUPAC NameN-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H29N5O5S/c1-3-20-19(25)15-6-8-22(9-7-15)17-5-4-16(14-18(17)24(26)27)30(28,29)23-12-10-21(2)11-13-23/h4-5,14-15H,3,6-13H2,1-2H3,(H,20,25)
InChIKeyDNTLEHJRMGNCFH-UHFFFAOYSA-N
XLogP0.88
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 50.88
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-hexyl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 26264672
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
CID 24587920
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N-pentan-2-ylpiperidine-4-carboxamide
CID 24639365
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
N-heptan-2-yl-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 42971314
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine
CID 133280068
N-(4-fluorophenyl)-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 4242664
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]methanesulfonamide
CID 41332412
4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
CID 26452924

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide (CID 30869113) is N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide is CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide?
The InChIKey is DNTLEHJRMGNCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5S/c1-3-20-19(25)15-6-8-22(9-7-15)17-5-4-16(14-18(17)24(26)27)30(28,29)23-12-10-21(2)11-13-23/h4-5,14-15H,3,6-13H2,1-2H3,(H,20,25).
What are the key properties of N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide?
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide is sourced from PubChem (CID 30869113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).