N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

C23H38FN3O3S — CID 70938972

IUPACN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2F)C[C@H](C)O1
InChIInChI=1S/C23H38FN3O3S/c1-16-14-27(15-17(2)30-16)22-11-10-20(12-21(22)24)25-13-18-6-8-19(9-7-18)26-31(28,29)23(3,4)5/h10-12,16-19,25-26H,6-9,13-15H2,1-5H3/t16-,17+,18?,19?
InChIKeyKUBZGNZMFKFFHW-LPOKXYRGSA-N
MW455.64 g/mol
LogP4.13
Rot. Bonds6

About N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 70938972) has the molecular formula C23H38FN3O3S and a molecular weight of 455.64 g/mol. Its IUPAC name is N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
PubChem CID70938972
Molecular FormulaC23H38FN3O3S
Molecular Weight455.64 g/mol
Exact Mass455.26
IUPAC NameN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2F)C[C@H](C)O1
InChIInChI=1S/C23H38FN3O3S/c1-16-14-27(15-17(2)30-16)22-11-10-20(12-21(22)24)25-13-18-6-8-19(9-7-18)26-31(28,29)23(3,4)5/h10-12,16-19,25-26H,6-9,13-15H2,1-5H3/t16-,17+,18?,19?
InChIKeyKUBZGNZMFKFFHW-LPOKXYRGSA-N
XLogP4.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 70938972) is N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is C[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2F)C[C@H](C)O1.
What is the InChIKey of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The InChIKey is KUBZGNZMFKFFHW-LPOKXYRGSA-N. The full InChI is InChI=1S/C23H38FN3O3S/c1-16-14-27(15-17(2)30-16)22-11-10-20(12-21(22)24)25-13-18-6-8-19(9-7-18)26-31(28,29)23(3,4)5/h10-12,16-19,25-26H,6-9,13-15H2,1-5H3/t16-,17+,18?,19?.
What are the key properties of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 455.64 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70938972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).