3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline

C16H26N2O2S2 — CID 59545539

IUPAC3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc(N)c1N=S
InChIInChI=1S/C16H26N2O2S2/c1-13(2)22(19,20)12-7-5-3-4-6-9-14-10-8-11-15(17)16(14)18-21/h8,10-11,13H,3-7,9,12,17H2,1-2H3
InChIKeyTZMJAPBKYIXABI-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.95
Rot. Bonds10

About 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline

3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline (PubChem CID 59545539) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline.

Molecular Properties

Compound Name3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline
PubChem CID59545539
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline
SMILESCC(C)S(=O)(=O)CCCCCCCc1cccc(N)c1N=S
InChIInChI=1S/C16H26N2O2S2/c1-13(2)22(19,20)12-7-5-3-4-6-9-14-10-8-11-15(17)16(14)18-21/h8,10-11,13H,3-7,9,12,17H2,1-2H3
InChIKeyTZMJAPBKYIXABI-UHFFFAOYSA-N
XLogP3.95
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline 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

5-(7-propan-2-ylsulfonylheptyl)-1,2,3,4-tetrahydronaphthalene
CID 59545922
1-cyclohexyl-2-[3-(7-propan-2-ylsulfonylheptyl)phenyl]ethanone
CID 160600744
4-chloro-1-methoxy-2-(7-propan-2-ylsulfonylheptyl)benzene
CID 160748743
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
N,N-dimethyl-4-(8-propan-2-ylsulfonyloctyl)aniline
CID 59545884
7-methyl-6-(7-propan-2-ylsulfonylheptyl)-1-benzothiophene
CID 158442748
1-butoxy-3-(7-propan-2-ylsulfonylheptyl)benzene
CID 161332451
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
2-(2-butan-2-ylsulfonylethyl)aniline
CID 62496097
1-propan-2-ylsulfonylhexane
CID 59079246
N-[(2-aminophenyl)methyl]-1-methylsulfonyl-N-propan-2-ylmethanesulfonamide
CID 82838670
3-hexadecylbenzene-1,2-diamine
CID 21486063

Frequently Asked Questions

What is the IUPAC name of 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline?
The IUPAC name of 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline (CID 59545539) is 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline.
What is the SMILES notation for 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline?
The canonical SMILES for 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline is CC(C)S(=O)(=O)CCCCCCCc1cccc(N)c1N=S.
What is the InChIKey of 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline?
The InChIKey is TZMJAPBKYIXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-13(2)22(19,20)12-7-5-3-4-6-9-14-10-8-11-15(17)16(14)18-21/h8,10-11,13H,3-7,9,12,17H2,1-2H3.
What are the key properties of 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline?
3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline has a molecular weight of 342.53 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-propan-2-ylsulfonylheptyl)-2-thionitrosoaniline is sourced from PubChem (CID 59545539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).