4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide

C28H44N2O5S2 — CID 166402119

IUPAC4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)cc1
InChIInChI=1S/C28H44N2O5S2/c1-21(2)17-29(18-22(3)4)36(31,32)27-13-9-25(10-14-27)35-26-11-15-28(16-12-26)37(33,34)30(19-23(5)6)20-24(7)8/h9-16,21-24H,17-20H2,1-8H3
InChIKeyZHBBTRFVJCNTLE-UHFFFAOYSA-N
MW552.80 g/mol
LogP6.08
Rot. Bonds14

About 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide

4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide (PubChem CID 166402119) has the molecular formula C28H44N2O5S2 and a molecular weight of 552.80 g/mol. Its IUPAC name is 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
PubChem CID166402119
Molecular FormulaC28H44N2O5S2
Molecular Weight552.80 g/mol
Exact Mass552.27
IUPAC Name4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)cc1
InChIInChI=1S/C28H44N2O5S2/c1-21(2)17-29(18-22(3)4)36(31,32)27-13-9-25(10-14-27)35-26-11-15-28(16-12-26)37(33,34)30(19-23(5)6)20-24(7)8/h9-16,21-24H,17-20H2,1-8H3
InChIKeyZHBBTRFVJCNTLE-UHFFFAOYSA-N
XLogP6.08
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 19682262
4-bromo-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 60765605
3-amino-4-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587375
(2S)-N-[4-[bis(2-methylpropyl)sulfamoyl]phenyl]-2-methylbutanamide
CID 40932274
4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 65482594
N,N-diethyl-4-[4-(trifluoromethylsulfonyl)phenoxy]benzenesulfonamide
CID 13078532
ethyl 2-[4-[bis(2-methylpropyl)sulfamoyl]anilino]-2-oxoacetate
CID 17311755
2-[[4-(1-ethoxyethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N-hydroxyacetamide
CID 22907178
ethyl 2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 10663093
4-(aminomethyl)-3-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 106919184
4-(methylamino)-N,N-bis(3-methylbutyl)benzenesulfonamide
CID 90764281
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide (CID 166402119) is 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)cc1.
What is the InChIKey of 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZHBBTRFVJCNTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5S2/c1-21(2)17-29(18-22(3)4)36(31,32)27-13-9-25(10-14-27)35-26-11-15-28(16-12-26)37(33,34)30(19-23(5)6)20-24(7)8/h9-16,21-24H,17-20H2,1-8H3.
What are the key properties of 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide?
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide has a molecular weight of 552.80 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 166402119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).