2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline

C10H13ClINO2S — CID 64631157

IUPAC2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C10H13ClINO2S/c1-7(6-16(2,14)15)13-10-4-3-8(12)5-9(10)11/h3-5,7,13H,6H2,1-2H3
InChIKeyVYQLJSDQGLHFSM-UHFFFAOYSA-N
MW373.64 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline

2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline (PubChem CID 64631157) has the molecular formula C10H13ClINO2S and a molecular weight of 373.64 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline
PubChem CID64631157
Molecular FormulaC10H13ClINO2S
Molecular Weight373.64 g/mol
Exact Mass372.94
IUPAC Name2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C10H13ClINO2S/c1-7(6-16(2,14)15)13-10-4-3-8(12)5-9(10)11/h3-5,7,13H,6H2,1-2H3
InChIKeyVYQLJSDQGLHFSM-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.64
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629899
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
2-chloro-4-iodo-N-pentan-2-ylaniline
CID 43733727
2-chloro-4-iodo-N-(3-methylbutan-2-yl)aniline
CID 43733742
2-chloro-4-iodo-N-(3-methylpentan-2-yl)aniline
CID 43733550
2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 63445453
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776
2-amino-N-(2-chloro-4-iodophenyl)-4-methylsulfonylbutanamide
CID 43713313
N-(2-chloro-4-iodophenyl)-2-propan-2-yloxyethanesulfonamide
CID 103729090
2-chloro-4-iodo-N-[1-(1-methylcyclopropyl)ethyl]aniline
CID 43733719
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 64630594
4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629495

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline?
The IUPAC name of 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline (CID 64631157) is 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline?
The canonical SMILES for 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline is CC(CS(C)(=O)=O)Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline?
The InChIKey is VYQLJSDQGLHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClINO2S/c1-7(6-16(2,14)15)13-10-4-3-8(12)5-9(10)11/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline?
2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline has a molecular weight of 373.64 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline is sourced from PubChem (CID 64631157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).