N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide

C39H43N3O6S3 — CID 10700219

IUPACN,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H43N3O6S3/c1-32-14-20-37(21-15-32)49(43,44)40(26-28-41(30-35-10-6-4-7-11-35)50(45,46)38-22-16-33(2)17-23-38)27-29-42(31-36-12-8-5-9-13-36)51(47,48)39-24-18-34(3)19-25-39/h4-25H,26-31H2,1-3H3
InChIKeyPTXOFTXYCBKVGC-UHFFFAOYSA-N
MW745.99 g/mol
LogP6.38
Rot. Bonds16

About N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide

N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 10700219) has the molecular formula C39H43N3O6S3 and a molecular weight of 745.99 g/mol. Its IUPAC name is N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
PubChem CID10700219
Molecular FormulaC39H43N3O6S3
Molecular Weight745.99 g/mol
Exact Mass745.23
IUPAC NameN,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H43N3O6S3/c1-32-14-20-37(21-15-32)49(43,44)40(26-28-41(30-35-10-6-4-7-11-35)50(45,46)38-22-16-33(2)17-23-38)27-29-42(31-36-12-8-5-9-13-36)51(47,48)39-24-18-34(3)19-25-39/h4-25H,26-31H2,1-3H3
InChIKeyPTXOFTXYCBKVGC-UHFFFAOYSA-N
XLogP6.38
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(benzenesulfinyl)ethyl]-N-benzyl-4-methylbenzenesulfonamide
CID 134877201
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71624052
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511
2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
CID 141138384
N-benzyl-N-(2-chloroethyl)benzenesulfonamide
CID 14170856
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
N,N-dibenzyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126067531
N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123162649
N-benzyl-N-ethylbenzenesulfonamide
CID 668950

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide (CID 10700219) is N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)CCN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is PTXOFTXYCBKVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O6S3/c1-32-14-20-37(21-15-32)49(43,44)40(26-28-41(30-35-10-6-4-7-11-35)50(45,46)38-22-16-33(2)17-23-38)27-29-42(31-36-12-8-5-9-13-36)51(47,48)39-24-18-34(3)19-25-39/h4-25H,26-31H2,1-3H3.
What are the key properties of N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 745.99 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10700219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).