N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide

C17H26N4O5S — CID 119755122

IUPACN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1CCCNC1
InChIInChI=1S/C17H26N4O5S/c1-13(14-4-3-7-18-12-14)10-17(22)19-8-9-20-27(25,26)16-6-2-5-15(11-16)21(23)24/h2,5-6,11,13-14,18,20H,3-4,7-10,12H2,1H3,(H,19,22)
InChIKeyHSXHWMMNWWULRD-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.02
Rot. Bonds9

About N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide

N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide (PubChem CID 119755122) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide.

Molecular Properties

Compound NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide
PubChem CID119755122
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1CCCNC1
InChIInChI=1S/C17H26N4O5S/c1-13(14-4-3-7-18-12-14)10-17(22)19-8-9-20-27(25,26)16-6-2-5-15(11-16)21(23)24/h2,5-6,11,13-14,18,20H,3-4,7-10,12H2,1H3,(H,19,22)
InChIKeyHSXHWMMNWWULRD-UHFFFAOYSA-N
XLogP1.02
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzenesulfonamido)ethyl]-3-piperidin-3-ylbutanamide
CID 119704258
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide
CID 119704175
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]pyrrolidine-3-carboxamide
CID 119755146
N-[2-(2-nitroanilino)ethyl]-3-piperidin-3-ylbutanamide
CID 119692379
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119704315
N-[2-(ethylsulfonylamino)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119723723
N-[(2-nitrophenyl)methyl]-3-piperidin-3-ylbutanamide
CID 119706778
3-piperidin-3-yl-N-[(3-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119731383
N-(3-methylsulfonylphenyl)-3-piperidin-3-ylbutanamide
CID 119694301
N-[2-(benzylsulfamoyl)ethyl]-3-piperidin-3-ylbutanamide
CID 119723676
N-(3,3-diphenylpropyl)-3-piperidin-3-ylbutanamide
CID 119675917
N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119777473

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide?
The IUPAC name of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide (CID 119755122) is N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide.
What is the SMILES notation for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide?
The canonical SMILES for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide is CC(CC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1CCCNC1.
What is the InChIKey of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide?
The InChIKey is HSXHWMMNWWULRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-13(14-4-3-7-18-12-14)10-17(22)19-8-9-20-27(25,26)16-6-2-5-15(11-16)21(23)24/h2,5-6,11,13-14,18,20H,3-4,7-10,12H2,1H3,(H,19,22).
What are the key properties of N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide?
N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide has a molecular weight of 398.49 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide is sourced from PubChem (CID 119755122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).