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

C23H39N3O3S — CID 118376519

IUPACN-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C[C@@H](C)O1
InChIInChI=1S/C23H39N3O3S/c1-17-15-26(16-18(2)29-17)22-12-10-20(11-13-22)24-14-19-6-8-21(9-7-19)25-30(27,28)23(3,4)5/h10-13,17-19,21,24-25H,6-9,14-16H2,1-5H3/t17-,18-,19?,21?/m1/s1
InChIKeyQZGCFMKRUUEBTO-NQAMIAIDSA-N
MW437.65 g/mol
LogP3.99
Rot. Bonds6

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

N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 118376519) has the molecular formula C23H39N3O3S and a molecular weight of 437.65 g/mol. Its IUPAC name is N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
PubChem CID118376519
Molecular FormulaC23H39N3O3S
Molecular Weight437.65 g/mol
Exact Mass437.27
IUPAC NameN-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C[C@@H](C)O1
InChIInChI=1S/C23H39N3O3S/c1-17-15-26(16-18(2)29-17)22-12-10-20(11-13-22)24-14-19-6-8-21(9-7-19)25-30(27,28)23(3,4)5/h10-13,17-19,21,24-25H,6-9,14-16H2,1-5H3/t17-,18-,19?,21?/m1/s1
InChIKeyQZGCFMKRUUEBTO-NQAMIAIDSA-N
XLogP3.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 53.99
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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Related Compounds

N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70910997
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 118376594
N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)aniline
CID 59231299
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2,3,5,6-tetrafluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 89118442
N-[4-[[4-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 59549679
N-[4-[(4-chloroanilino)methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70939433
N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-difluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70939615
N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 118376590
2-methyl-N-[4-[[4-(tetrazol-2-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70938893
2-methyl-N-[4-[(4-propan-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938806
2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide
CID 70939620
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70839201

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 118376519) is N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is C[C@@H]1CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C[C@@H](C)O1.
What is the InChIKey of N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The InChIKey is QZGCFMKRUUEBTO-NQAMIAIDSA-N. The full InChI is InChI=1S/C23H39N3O3S/c1-17-15-26(16-18(2)29-17)22-12-10-20(11-13-22)24-14-19-6-8-21(9-7-19)25-30(27,28)23(3,4)5/h10-13,17-19,21,24-25H,6-9,14-16H2,1-5H3/t17-,18-,19?,21?/m1/s1.
What are the key properties of N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 437.65 g/mol, XLogP of 3.99, 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,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 118376519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).