N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide

C23H30N2O5S — CID 42724335

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCN2CCOCC2)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C23H30N2O5S/c1-17-12-18(2)23(19(3)13-17)31(26,27)25(7-6-24-8-10-28-11-9-24)15-20-4-5-21-22(14-20)30-16-29-21/h4-5,12-14H,6-11,15-16H2,1-3H3
InChIKeyKSFXNNXQYZHZID-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.86
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide (PubChem CID 42724335) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
PubChem CID42724335
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCN2CCOCC2)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C23H30N2O5S/c1-17-12-18(2)23(19(3)13-17)31(26,27)25(7-6-24-8-10-28-11-9-24)15-20-4-5-21-22(14-20)30-16-29-21/h4-5,12-14H,6-11,15-16H2,1-3H3
InChIKeyKSFXNNXQYZHZID-UHFFFAOYSA-N
XLogP2.86
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,4,6-trimethylbenzenesulfonamide
CID 42723781
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 42725465
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 1165552
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42724305
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
CID 5116024
2-[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]-N-benzyl-N-methylacetamide
CID 42851103
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 42773235
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
2,4,6-trimethyl-N-(3-morpholin-4-ylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788622
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 5086128
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 4719981
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 42724335) is N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCN2CCOCC2)Cc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
The InChIKey is KSFXNNXQYZHZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17-12-18(2)23(19(3)13-17)31(26,27)25(7-6-24-8-10-28-11-9-24)15-20-4-5-21-22(14-20)30-16-29-21/h4-5,12-14H,6-11,15-16H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 42724335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).