4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine

C50H47ClN2O8S4 — CID 161241126

IUPAC4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine
SMILESCc1ccc(S(=O)(=O)Cc2ccc(N)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cc2ccc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C25H23NO4S2.C18H17NO2S.C7H7ClO2S/c1-18-7-12-21(13-8-18)31(27,28)17-20-11-16-25(24-6-4-3-5-23(20)24)26-32(29,30)22-14-9-19(2)10-15-22;1-13-6-9-15(10-7-13)22(20,21)12-14-8-11-18(19)17-5-3-2-4-16(14)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-16,26H,17H2,1-2H3;2-11H,12,19H2,1H3;2-5H,1H3
InChIKeyVAABBCCZJJBWOW-UHFFFAOYSA-N
MW967.65 g/mol
LogP10.86
Rot. Bonds10

About 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine

4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine (PubChem CID 161241126) has the molecular formula C50H47ClN2O8S4 and a molecular weight of 967.65 g/mol. Its IUPAC name is 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine
PubChem CID161241126
Molecular FormulaC50H47ClN2O8S4
Molecular Weight967.65 g/mol
Exact Mass966.19
IUPAC Name4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine
SMILESCc1ccc(S(=O)(=O)Cc2ccc(N)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cc2ccc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C25H23NO4S2.C18H17NO2S.C7H7ClO2S/c1-18-7-12-21(13-8-18)31(27,28)17-20-11-16-25(24-6-4-3-5-23(20)24)26-32(29,30)22-14-9-19(2)10-15-22;1-13-6-9-15(10-7-13)22(20,21)12-14-8-11-18(19)17-5-3-2-4-16(14)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-16,26H,17H2,1-2H3;2-11H,12,19H2,1H3;2-5H,1H3
InChIKeyVAABBCCZJJBWOW-UHFFFAOYSA-N
XLogP10.86
TPSA174.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.65
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide
CID 139559717
4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene
CID 161055965
N-(4-amino-3-methoxy-2-phenylmethoxyphenyl)-4-methylbenzenesulfonamide
CID 102147768
1-amino-4-[(4-methylphenyl)sulfonylmethyl]anthracene-9,10-dione
CID 15369749
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate
CID 158009702
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 5259114
4-methylbenzenesulfonyl chloride;4-methyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide;5-phenyl-1H-1,2,4-triazol-3-amine
CID 162154237
N-(4-amino-3-methylquinolin-2-yl)-4-methylbenzenesulfonamide
CID 141482671
N-(2-amino-4-methylphenyl)-4-fluorobenzenesulfonamide
CID 43259163
N-(4-amino-2,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 3637630

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine?
The IUPAC name of 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine (CID 161241126) is 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine.
What is the SMILES notation for 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine?
The canonical SMILES for 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine is Cc1ccc(S(=O)(=O)Cc2ccc(N)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cc2ccc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine?
The InChIKey is VAABBCCZJJBWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2.C18H17NO2S.C7H7ClO2S/c1-18-7-12-21(13-8-18)31(27,28)17-20-11-16-25(24-6-4-3-5-23(20)24)26-32(29,30)22-14-9-19(2)10-15-22;1-13-6-9-15(10-7-13)22(20,21)12-14-8-11-18(19)17-5-3-2-4-16(14)17;1-6-2-4-7(5-3-6)11(8,9)10/h3-16,26H,17H2,1-2H3;2-11H,12,19H2,1H3;2-5H,1H3.
What are the key properties of 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine?
4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine has a molecular weight of 967.65 g/mol, XLogP of 10.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonyl chloride;4-methyl-N-[4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-yl]benzenesulfonamide;4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine is sourced from PubChem (CID 161241126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).