N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide

C23H38N2O4S — CID 70939123

IUPACN-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC1CC(Oc2ccc(NCC3CCC(NS(=O)(=O)C(C)C)CC3)cc2)CC(C)O1
InChIInChI=1S/C23H38N2O4S/c1-16(2)30(26,27)25-21-7-5-19(6-8-21)15-24-20-9-11-22(12-10-20)29-23-13-17(3)28-18(4)14-23/h9-12,16-19,21,23-25H,5-8,13-15H2,1-4H3
InChIKeyCHNSPCPCPLUGOP-UHFFFAOYSA-N
MW438.63 g/mol
LogP4.32
Rot. Bonds8

About N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70939123) has the molecular formula C23H38N2O4S and a molecular weight of 438.63 g/mol. Its IUPAC name is N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70939123
Molecular FormulaC23H38N2O4S
Molecular Weight438.63 g/mol
Exact Mass438.26
IUPAC NameN-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC1CC(Oc2ccc(NCC3CCC(NS(=O)(=O)C(C)C)CC3)cc2)CC(C)O1
InChIInChI=1S/C23H38N2O4S/c1-16(2)30(26,27)25-21-7-5-19(6-8-21)15-24-20-9-11-22(12-10-20)29-23-13-17(3)28-18(4)14-23/h9-12,16-19,21,23-25H,5-8,13-15H2,1-4H3
InChIKeyCHNSPCPCPLUGOP-UHFFFAOYSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939085
N-[4-[[4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 118376791
N-[4-[[4-(2,5-dihydropyrrol-1-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230320
N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939329
N-[4-[(4-thiophen-2-ylanilino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70938861
N-[4-[(4-butoxyanilino)methyl]cyclohexyl]butane-2-sulfonamide
CID 70939474
N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59231152
N-[4-[[4-(2,2-diethylmorpholin-4-yl)anilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939448
N-[4-[(1H-indazol-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide
CID 70939655
N-[4-[(1,3-benzoxazol-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide
CID 59230270
N-[4-[[3-(cyclopropylmethoxy)-4-methylanilino]methyl]cyclohexyl]propane-2-sulfonamide
CID 59230354
N-[4-[[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 118376519

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide (CID 70939123) is N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide is CC1CC(Oc2ccc(NCC3CCC(NS(=O)(=O)C(C)C)CC3)cc2)CC(C)O1.
What is the InChIKey of N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is CHNSPCPCPLUGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4S/c1-16(2)30(26,27)25-21-7-5-19(6-8-21)15-24-20-9-11-22(12-10-20)29-23-13-17(3)28-18(4)14-23/h9-12,16-19,21,23-25H,5-8,13-15H2,1-4H3.
What are the key properties of N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 438.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,6-dimethyloxan-4-yl)oxyanilino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70939123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).