4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline

C32H35Cl3I2N2O4S2 — CID 159766624

IUPAC4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2I)cc1.Nc1ccc(Cl)cc1I
InChIInChI=1S/C16H17ClINO2S.C10H13ClO2S.C6H5ClIN/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)19-15-9-6-12(17)10-14(15)18;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;7-4-1-2-6(9)5(8)3-4/h4-10,19H,1-3H3;4-7H,1-3H3;1-3H,9H2
InChIKeyNFOWDWJPHNXRJY-UHFFFAOYSA-N
MW935.94 g/mol
LogP10.48
Rot. Bonds4

About 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline

4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline (PubChem CID 159766624) has the molecular formula C32H35Cl3I2N2O4S2 and a molecular weight of 935.94 g/mol. Its IUPAC name is 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline.

Molecular Properties

Compound Name4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline
PubChem CID159766624
Molecular FormulaC32H35Cl3I2N2O4S2
Molecular Weight935.94 g/mol
Exact Mass933.92
IUPAC Name4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2I)cc1.Nc1ccc(Cl)cc1I
InChIInChI=1S/C16H17ClINO2S.C10H13ClO2S.C6H5ClIN/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)19-15-9-6-12(17)10-14(15)18;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;7-4-1-2-6(9)5(8)3-4/h4-10,19H,1-3H3;4-7H,1-3H3;1-3H,9H2
InChIKeyNFOWDWJPHNXRJY-UHFFFAOYSA-N
XLogP10.48
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.94
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(4-chloro-2-iodophenyl)-3-methylbenzenesulfonamide
CID 107624554
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
N-(4-chloro-2-iodophenyl)-4-methoxybenzenesulfonamide
CID 103764001
4-chloro-2-iodoaniline;N-(4-chloro-2-iodophenyl)pyridine-2-sulfonamide
CID 161099049
N-(4-chloro-2-iodophenyl)-2-(methylamino)pyrimidine-5-sulfonamide
CID 107630680
4-acetyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide
CID 103763982
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346
3-amino-N-(4-chloro-2-iodophenyl)-4-fluoro-5-methylbenzenesulfonamide
CID 107624621
4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide
CID 143141230
4-(bromomethyl)-N-(4-chloro-2-iodophenyl)benzenesulfonamide
CID 107629608
5-amino-N-(4-chloro-2-iodophenyl)-2-fluoro-4-methylbenzenesulfonamide
CID 107624631
4-tert-butyl-N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 24994499

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline?
The IUPAC name of 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline (CID 159766624) is 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline.
What is the SMILES notation for 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline?
The canonical SMILES for 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline is CC(C)(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2I)cc1.Nc1ccc(Cl)cc1I.
What is the InChIKey of 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline?
The InChIKey is NFOWDWJPHNXRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO2S.C10H13ClO2S.C6H5ClIN/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)19-15-9-6-12(17)10-14(15)18;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13;7-4-1-2-6(9)5(8)3-4/h4-10,19H,1-3H3;4-7H,1-3H3;1-3H,9H2.
What are the key properties of 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline?
4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline has a molecular weight of 935.94 g/mol, XLogP of 10.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline is sourced from PubChem (CID 159766624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).