2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide

C22H30N2O3S — CID 51866648

IUPAC2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCCN2CCO[C@@H](c3ccccc3)C2)cc1C
InChIInChI=1S/C22H30N2O3S/c1-17-14-19(3)22(15-18(17)2)28(25,26)23-10-7-11-24-12-13-27-21(16-24)20-8-5-4-6-9-20/h4-6,8-9,14-15,21,23H,7,10-13,16H2,1-3H3/t21-/m1/s1
InChIKeyFBWLSNKCVWKCRT-OAQYLSRUSA-N
MW402.56 g/mol
LogP3.35
Rot. Bonds7

About 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide

2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide (PubChem CID 51866648) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide
PubChem CID51866648
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCCN2CCO[C@@H](c3ccccc3)C2)cc1C
InChIInChI=1S/C22H30N2O3S/c1-17-14-19(3)22(15-18(17)2)28(25,26)23-10-7-11-24-12-13-27-21(16-24)20-8-5-4-6-9-20/h4-6,8-9,14-15,21,23H,7,10-13,16H2,1-3H3/t21-/m1/s1
InChIKeyFBWLSNKCVWKCRT-OAQYLSRUSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methyl-N-[4-[(2S)-2-phenylmorpholin-4-yl]butyl]benzenesulfonamide
CID 51866754
5-chloro-2-methyl-N-[4-[(2R)-2-phenylmorpholin-4-yl]butyl]benzenesulfonamide
CID 51866752
2,5-dimethoxy-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide
CID 16892761
2,3,5,6-tetramethyl-N-[2-[(2R)-2-phenylmorpholin-4-yl]ethyl]benzenesulfonamide
CID 51866566
4-fluoro-3-methyl-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide
CID 16892809
2-ethoxy-5-methyl-N-[3-[(2R)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide
CID 51866671
2,5-difluoro-N-[3-[(2R)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide
CID 51866623
4-tert-butyl-N-[3-(2-phenylmorpholin-4-yl)propyl]benzenesulfonamide
CID 16892762
2,5-dichloro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
CID 16892861
2,4-difluoro-N-[4-[(2R)-2-phenylmorpholin-4-yl]butyl]benzenesulfonamide
CID 51866734
N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]naphthalene-2-sulfonamide
CID 30851092
1-(2-methylphenyl)-N-[4-(2-phenylmorpholin-4-yl)butyl]methanesulfonamide
CID 16892921

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide (CID 51866648) is 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCCN2CCO[C@@H](c3ccccc3)C2)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide?
The InChIKey is FBWLSNKCVWKCRT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-17-14-19(3)22(15-18(17)2)28(25,26)23-10-7-11-24-12-13-27-21(16-24)20-8-5-4-6-9-20/h4-6,8-9,14-15,21,23H,7,10-13,16H2,1-3H3/t21-/m1/s1.
What are the key properties of 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide?
2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 51866648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).