N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

C24H41N3O2S — CID 70910997

IUPACN-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESCC1C[C@@H](C)CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C24H41N3O2S/c1-18-14-19(2)17-27(16-18)23-12-10-21(11-13-23)25-15-20-6-8-22(9-7-20)26-30(28,29)24(3,4)5/h10-13,18-20,22,25-26H,6-9,14-17H2,1-5H3/t18-,19?,20?,22?/m1/s1
InChIKeyZXMOEMSZGKSZQQ-USFHKRFISA-N
MW435.68 g/mol
LogP4.86
Rot. Bonds6

About N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 70910997) has the molecular formula C24H41N3O2S and a molecular weight of 435.68 g/mol. Its IUPAC name is N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
PubChem CID70910997
Molecular FormulaC24H41N3O2S
Molecular Weight435.68 g/mol
Exact Mass435.29
IUPAC NameN-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESCC1C[C@@H](C)CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C24H41N3O2S/c1-18-14-19(2)17-27(16-18)23-12-10-21(11-13-23)25-15-20-6-8-22(9-7-20)26-30(28,29)24(3,4)5/h10-13,18-20,22,25-26H,6-9,14-17H2,1-5H3/t18-,19?,20?,22?/m1/s1
InChIKeyZXMOEMSZGKSZQQ-USFHKRFISA-N
XLogP4.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 70910997) is N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is CC1C[C@@H](C)CN(c2ccc(NCC3CCC(NS(=O)(=O)C(C)(C)C)CC3)cc2)C1.
What is the InChIKey of N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The InChIKey is ZXMOEMSZGKSZQQ-USFHKRFISA-N. The full InChI is InChI=1S/C24H41N3O2S/c1-18-14-19(2)17-27(16-18)23-12-10-21(11-13-23)25-15-20-6-8-22(9-7-20)26-30(28,29)24(3,4)5/h10-13,18-20,22,25-26H,6-9,14-17H2,1-5H3/t18-,19?,20?,22?/m1/s1.
What are the key properties of N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 435.68 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70910997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).