1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide

C24H35N3O5S2 — CID 121429350

IUPAC1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3CCOCC3)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C24H35N3O5S2/c1-4-19-5-7-21(8-6-19)27(17-18(2)3)34(30,31)22-9-10-23(24(15-22)33(25,28)29)26-16-20-11-13-32-14-12-20/h5-10,15,18,20,26H,4,11-14,16-17H2,1-3H3,(H2,25,28,29)
InChIKeyANDMHNNRLFACTF-UHFFFAOYSA-N
MW509.69 g/mol
LogP3.59
Rot. Bonds10

About 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide

1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide (PubChem CID 121429350) has the molecular formula C24H35N3O5S2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide
PubChem CID121429350
Molecular FormulaC24H35N3O5S2
Molecular Weight509.69 g/mol
Exact Mass509.20
IUPAC Name1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3CCOCC3)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C24H35N3O5S2/c1-4-19-5-7-21(8-6-19)27(17-18(2)3)34(30,31)22-9-10-23(24(15-22)33(25,28)29)26-16-20-11-13-32-14-12-20/h5-10,15,18,20,26H,4,11-14,16-17H2,1-3H3,(H2,25,28,29)
InChIKeyANDMHNNRLFACTF-UHFFFAOYSA-N
XLogP3.59
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414062
N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414144
N-(4-ethylphenyl)-4-[methyl(oxan-4-ylmethyl)amino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414150
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide
CID 121414177
N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429364
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121429472
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
N-(2-methylpropyl)-N-[[4-(oxan-4-ylamino)phenyl]methyl]-1-phenylmethanesulfonamide
CID 89659491
N-(2-methylpropyl)-N-[[4-(oxan-3-ylamino)phenyl]methyl]-1-phenylmethanesulfonamide
CID 89659492
N-benzyl-4-(morpholine-4-sulfonyl)aniline
CID 2951260
N-(4-ethylphenyl)-4-(((3-hydroxycyclobutyl)methyl) amino)-N-isobutyl-3-(S-methylsulfonimidoyl)benzene-sulfonamide
CID 121414065

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide?
The IUPAC name of 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide (CID 121429350) is 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide.
What is the SMILES notation for 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide?
The canonical SMILES for 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3CCOCC3)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide?
The InChIKey is ANDMHNNRLFACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5S2/c1-4-19-5-7-21(8-6-19)27(17-18(2)3)34(30,31)22-9-10-23(24(15-22)33(25,28)29)26-16-20-11-13-32-14-12-20/h5-10,15,18,20,26H,4,11-14,16-17H2,1-3H3,(H2,25,28,29).
What are the key properties of 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide?
1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide has a molecular weight of 509.69 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-ethylphenyl)-1-N-(2-methylpropyl)-4-(oxan-4-ylmethylamino)benzene-1,3-disulfonamide is sourced from PubChem (CID 121429350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).