N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide

C31H40N2O4S — CID 20706684

IUPACN-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)CN(CC(C)(C)CCN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H40N2O4S/c1-25(2)20-33(38(34,35)28-15-16-29-30(19-28)37-24-36-29)23-31(3,4)17-18-32(21-26-11-7-5-8-12-26)22-27-13-9-6-10-14-27/h5-16,19,25H,17-18,20-24H2,1-4H3
InChIKeyJKOOFFGEIZBHHZ-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.18
Rot. Bonds13

About N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide

N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 20706684) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
PubChem CID20706684
Molecular FormulaC31H40N2O4S
Molecular Weight536.74 g/mol
Exact Mass536.27
IUPAC NameN-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
SMILESCC(C)CN(CC(C)(C)CCN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H40N2O4S/c1-25(2)20-33(38(34,35)28-15-16-29-30(19-28)37-24-36-29)23-31(3,4)17-18-32(21-26-11-7-5-8-12-26)22-27-13-9-6-10-14-27/h5-16,19,25H,17-18,20-24H2,1-4H3
InChIKeyJKOOFFGEIZBHHZ-UHFFFAOYSA-N
XLogP6.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67091672
N-(5-cyano-2,2-dimethylpentyl)-N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 59093387
N-(2,2-dimethylheptyl)-N-ethyl-1,3-benzodioxole-5-sulfonamide;ethane
CID 142012104
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 91511303
4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 20723648
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid
CID 57364578
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092115
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092321
N-(2-aminoethyl)-N-(2-phenylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120895889
(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide
CID 54550060
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
N-[(2R,3S)-3-[[[(2S)-2-aminopropanoyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 21335333

Frequently Asked Questions

What is the IUPAC name of N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide (CID 20706684) is N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is CC(C)CN(CC(C)(C)CCN(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?
The InChIKey is JKOOFFGEIZBHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-25(2)20-33(38(34,35)28-15-16-29-30(19-28)37-24-36-29)23-31(3,4)17-18-32(21-26-11-7-5-8-12-26)22-27-13-9-6-10-14-27/h5-16,19,25H,17-18,20-24H2,1-4H3.
What are the key properties of N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide?
N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 536.74 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dibenzylamino)-2,2-dimethylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 20706684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).