N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide

C23H38N4O4S — CID 3241495

IUPACN-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide
SMILESCCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1
InChIInChI=1S/C23H38N4O4S/c1-2-3-13-25(22-8-5-4-6-9-22)14-7-12-24-23(28)21-10-15-26(16-11-21)32(29,30)27-17-19-31-20-18-27/h4-6,8-9,21H,2-3,7,10-20H2,1H3,(H,24,28)
InChIKeyBNIUPHKLLWSGIS-UHFFFAOYSA-N
MW466.65 g/mol
LogP2.09
Rot. Bonds11

About N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide

N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3241495) has the molecular formula C23H38N4O4S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide
PubChem CID3241495
Molecular FormulaC23H38N4O4S
Molecular Weight466.65 g/mol
Exact Mass466.26
IUPAC NameN-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide
SMILESCCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1
InChIInChI=1S/C23H38N4O4S/c1-2-3-13-25(22-8-5-4-6-9-22)14-7-12-24-23(28)21-10-15-26(16-11-21)32(29,30)27-17-19-31-20-18-27/h4-6,8-9,21H,2-3,7,10-20H2,1H3,(H,24,28)
InChIKeyBNIUPHKLLWSGIS-UHFFFAOYSA-N
XLogP2.09
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide (CID 3241495) is N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide is CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1.
What is the InChIKey of N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is BNIUPHKLLWSGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4S/c1-2-3-13-25(22-8-5-4-6-9-22)14-7-12-24-23(28)21-10-15-26(16-11-21)32(29,30)27-17-19-31-20-18-27/h4-6,8-9,21H,2-3,7,10-20H2,1H3,(H,24,28).
What are the key properties of N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide?
N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 466.65 g/mol, XLogP of 2.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3241495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).