N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide

C24H41N3O3S — CID 59230157

IUPACN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide
SMILESCCCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1
InChIInChI=1S/C24H41N3O3S/c1-5-6-20(4)31(28,29)26-23-9-7-21(8-10-23)15-25-22-11-13-24(14-12-22)27-16-18(2)30-19(3)17-27/h11-14,18-21,23,25-26H,5-10,15-17H2,1-4H3/t18-,19+,20?,21?,23?
InChIKeySVCOUDUQYNMYAY-VMSKMILBSA-N
MW451.68 g/mol
LogP4.38
Rot. Bonds9

About N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide

N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide (PubChem CID 59230157) has the molecular formula C24H41N3O3S and a molecular weight of 451.68 g/mol. Its IUPAC name is N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide
PubChem CID59230157
Molecular FormulaC24H41N3O3S
Molecular Weight451.68 g/mol
Exact Mass451.29
IUPAC NameN-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide
SMILESCCCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1
InChIInChI=1S/C24H41N3O3S/c1-5-6-20(4)31(28,29)26-23-9-7-21(8-10-23)15-25-22-11-13-24(14-12-22)27-16-18(2)30-19(3)17-27/h11-14,18-21,23,25-26H,5-10,15-17H2,1-4H3/t18-,19+,20?,21?,23?
InChIKeySVCOUDUQYNMYAY-VMSKMILBSA-N
XLogP4.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.68
LogP ≤ 54.38
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]anilino]methyl]cyclohexyl]pentane-2-sulfonamide?
The IUPAC name of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide (CID 59230157) is N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide is CCCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1.
What is the InChIKey of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide?
The InChIKey is SVCOUDUQYNMYAY-VMSKMILBSA-N. The full InChI is InChI=1S/C24H41N3O3S/c1-5-6-20(4)31(28,29)26-23-9-7-21(8-10-23)15-25-22-11-13-24(14-12-22)27-16-18(2)30-19(3)17-27/h11-14,18-21,23,25-26H,5-10,15-17H2,1-4H3/t18-,19+,20?,21?,23?.
What are the key properties of N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide?
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]pentane-2-sulfonamide has a molecular weight of 451.68 g/mol, XLogP of 4.38, 9 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]anilino]methyl]cyclohexyl]pentane-2-sulfonamide is sourced from PubChem (CID 59230157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).