N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide

C27H28N2O4S — CID 42725465

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C27H28N2O4S/c1-18-12-19(2)27(20(3)13-18)34(30,31)29(16-21-8-9-25-26(14-21)33-17-32-25)11-10-22-15-28-24-7-5-4-6-23(22)24/h4-9,12-15,28H,10-11,16-17H2,1-3H3
InChIKeyYGBKTQMPVDNYRN-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.26
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 42725465) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID42725465
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C27H28N2O4S/c1-18-12-19(2)27(20(3)13-18)34(30,31)29(16-21-8-9-25-26(14-21)33-17-32-25)11-10-22-15-28-24-7-5-4-6-23(22)24/h4-9,12-15,28H,10-11,16-17H2,1-3H3
InChIKeyYGBKTQMPVDNYRN-UHFFFAOYSA-N
XLogP5.26
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 53494673
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 3542257
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 139216201
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42724335
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
CID 42725646
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
2-[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3,4-dichlorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4185236
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,4,6-trimethylbenzenesulfonamide
CID 42723781
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725647
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725456
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 132819642
3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 42794151

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide (CID 42725465) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCc2c[nH]c3ccccc23)Cc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is YGBKTQMPVDNYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-18-12-19(2)27(20(3)13-18)34(30,31)29(16-21-8-9-25-26(14-21)33-17-32-25)11-10-22-15-28-24-7-5-4-6-23(22)24/h4-9,12-15,28H,10-11,16-17H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 476.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 42725465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).