N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate

C14H29N3O7S2 — CID 67688856

IUPACN-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate
SMILESCCc1c(N(CC)CCNS(C)(=O)=O)ccc(N)c1C.O.O=S(=O)(O)O
InChIInChI=1S/C14H25N3O2S.H2O4S.H2O/c1-5-12-11(3)13(15)7-8-14(12)17(6-2)10-9-16-20(4,18)19;1-5(2,3)4;/h7-8,16H,5-6,9-10,15H2,1-4H3;(H2,1,2,3,4);1H2
InChIKeyYNSWLTVUKZRTNX-UHFFFAOYSA-N
MW415.53 g/mol
LogP0.04
Rot. Bonds7

About N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate

N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate (PubChem CID 67688856) has the molecular formula C14H29N3O7S2 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate.

Molecular Properties

Compound NameN-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate
PubChem CID67688856
Molecular FormulaC14H29N3O7S2
Molecular Weight415.53 g/mol
Exact Mass415.14
IUPAC NameN-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate
SMILESCCc1c(N(CC)CCNS(C)(=O)=O)ccc(N)c1C.O.O=S(=O)(O)O
InChIInChI=1S/C14H25N3O2S.H2O4S.H2O/c1-5-12-11(3)13(15)7-8-14(12)17(6-2)10-9-16-20(4,18)19;1-5(2,3)4;/h7-8,16H,5-6,9-10,15H2,1-4H3;(H2,1,2,3,4);1H2
InChIKeyYNSWLTVUKZRTNX-UHFFFAOYSA-N
XLogP0.04
TPSA181.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
N-[2-(N-ethyl-2-methyl-4-nitrosoanilino)ethyl]methanesulfonamide
CID 18788006
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
N-[2-[3-amino-4-(diethylamino)phenyl]ethyl]methanesulfonamide
CID 18432255
N-[2-[(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)-ethylamino]ethyl]methanesulfonamide;sulfuric acid
CID 172837969
1-N,2-diethyl-1-N-methoxy-3-methylbenzene-1,4-diamine
CID 87788373
[4-amino-N-[2-(methanesulfonamido)ethyl]-3-methylanilino] hydrogen sulfate
CID 88844842
methanesulfonic acid;2,3,4-trimethylaniline
CID 173451670
bis(N-[2-[2-(4-amino-3-methylphenyl)ethylamino]ethyl]methanesulfonamide);sulfuric acid
CID 170839739
3-ethyl-2,4-dimethylaniline
CID 20714339

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate?
The IUPAC name of N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate (CID 67688856) is N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate.
What is the SMILES notation for N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate?
The canonical SMILES for N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate is CCc1c(N(CC)CCNS(C)(=O)=O)ccc(N)c1C.O.O=S(=O)(O)O.
What is the InChIKey of N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate?
The InChIKey is YNSWLTVUKZRTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S.H2O4S.H2O/c1-5-12-11(3)13(15)7-8-14(12)17(6-2)10-9-16-20(4,18)19;1-5(2,3)4;/h7-8,16H,5-6,9-10,15H2,1-4H3;(H2,1,2,3,4);1H2.
What are the key properties of N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate?
N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate has a molecular weight of 415.53 g/mol, XLogP of 0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-N,2-diethyl-3-methylanilino)ethyl]methanesulfonamide;sulfuric acid;hydrate is sourced from PubChem (CID 67688856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).