N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline

C14H23NO4S2 — CID 51284641

IUPACN-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline
SMILESCCCCN(CC)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C14H23NO4S2/c1-5-7-10-15(6-2)13-9-8-12(20(3,16)17)11-14(13)21(4,18)19/h8-9,11H,5-7,10H2,1-4H3
InChIKeyHVPWJUZSYSJAFV-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.12
Rot. Bonds7

About N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline

N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline (PubChem CID 51284641) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline
PubChem CID51284641
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC NameN-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline
SMILESCCCCN(CC)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C14H23NO4S2/c1-5-7-10-15(6-2)13-9-8-12(20(3,16)17)11-14(13)21(4,18)19/h8-9,11H,5-7,10H2,1-4H3
InChIKeyHVPWJUZSYSJAFV-UHFFFAOYSA-N
XLogP2.12
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 43447947
5-amino-2-[butyl(ethyl)amino]-N-methylbenzenesulfonamide
CID 103286581
2-(diethylamino)-5-methylsulfonylbenzaldehyde
CID 143239064
1-N-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine
CID 61440950
1-(2-amino-N-ethyl-4-methylsulfonylanilino)-2-methylpropan-2-ol
CID 79381958
N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 17424726
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
2,4-bis(methylsulfonyl)benzenethiol
CID 18512491
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
1-N-ethyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 79477025
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26472283

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline (CID 51284641) is N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline is CCCCN(CC)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline?
The InChIKey is HVPWJUZSYSJAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-5-7-10-15(6-2)13-9-8-12(20(3,16)17)11-14(13)21(4,18)19/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline?
N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline has a molecular weight of 333.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 51284641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).