N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide

C20H35N3O3S — CID 59230914

IUPACN-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C20H35N3O3S/c1-16(2)27(24,25)22-12-7-5-6-11-21-19-9-8-10-20(13-19)23-14-17(3)26-18(4)15-23/h8-10,13,16-18,21-22H,5-7,11-12,14-15H2,1-4H3/t17-,18+
InChIKeyDCFBLPJLOJXYTO-HDICACEKSA-N
MW397.59 g/mol
LogP3.21
Rot. Bonds10

About N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide

N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide (PubChem CID 59230914) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide
PubChem CID59230914
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC NameN-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C20H35N3O3S/c1-16(2)27(24,25)22-12-7-5-6-11-21-19-9-8-10-20(13-19)23-14-17(3)26-18(4)15-23/h8-10,13,16-18,21-22H,5-7,11-12,14-15H2,1-4H3/t17-,18+
InChIKeyDCFBLPJLOJXYTO-HDICACEKSA-N
XLogP3.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
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-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide (CID 59230914) is N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCCCNc1cccc(N2C[C@@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide?
The InChIKey is DCFBLPJLOJXYTO-HDICACEKSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-16(2)27(24,25)22-12-7-5-6-11-21-19-9-8-10-20(13-19)23-14-17(3)26-18(4)15-23/h8-10,13,16-18,21-22H,5-7,11-12,14-15H2,1-4H3/t17-,18+.
What are the key properties of N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide?
N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide has a molecular weight of 397.59 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 59230914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).