3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide

C24H36N2O4S — CID 54118220

IUPAC3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide
SMILESCCCCOCCN(CCOCCCC)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C24H36N2O4S/c1-3-5-17-29-19-15-26(16-20-30-18-6-4-2)23-13-10-14-24(21-23)31(27,28)25-22-11-8-7-9-12-22/h7-14,21,25H,3-6,15-20H2,1-2H3
InChIKeyNLVBNKUBJGBVDM-UHFFFAOYSA-N
MW448.63 g/mol
LogP4.93
Rot. Bonds16

About 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide

3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide (PubChem CID 54118220) has the molecular formula C24H36N2O4S and a molecular weight of 448.63 g/mol. Its IUPAC name is 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide
PubChem CID54118220
Molecular FormulaC24H36N2O4S
Molecular Weight448.63 g/mol
Exact Mass448.24
IUPAC Name3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide
SMILESCCCCOCCN(CCOCCCC)c1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C24H36N2O4S/c1-3-5-17-29-19-15-26(16-20-30-18-6-4-2)23-13-10-14-24(21-23)31(27,28)25-22-11-8-7-9-12-22/h7-14,21,25H,3-6,15-20H2,1-2H3
InChIKeyNLVBNKUBJGBVDM-UHFFFAOYSA-N
XLogP4.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[N-(2-butoxyethyl)anilino]propanoic acid
CID 61483721
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
N-[3-(dipropylamino)phenyl]-4-methylbenzenesulfonamide
CID 139908024
potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
CID 59343946
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
N-butyl-3-[(4-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 17480264
N-[4-[butyl(methyl)amino]phenyl]-3-chlorobenzenesulfonamide
CID 112985397
3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid
CID 59343899
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317
3-[1-(ethylamino)ethyl]-N-phenylbenzenesulfonamide
CID 43506659
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
N-butyl-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 164933283

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide (CID 54118220) is 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide is CCCCOCCN(CCOCCCC)c1cccc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide?
The InChIKey is NLVBNKUBJGBVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4S/c1-3-5-17-29-19-15-26(16-20-30-18-6-4-2)23-13-10-14-24(21-23)31(27,28)25-22-11-8-7-9-12-22/h7-14,21,25H,3-6,15-20H2,1-2H3.
What are the key properties of 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide?
3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide has a molecular weight of 448.63 g/mol, XLogP of 4.93, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 54118220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).