N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide

C21H35Br2NO2S — CID 10673655

IUPACN,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCCCCBr)CCCCCCCBr)cc1
InChIInChI=1S/C21H35Br2NO2S/c1-20-12-14-21(15-13-20)27(25,26)24(18-10-6-2-4-8-16-22)19-11-7-3-5-9-17-23/h12-15H,2-11,16-19H2,1H3
InChIKeyADGODZCCIJLGQG-UHFFFAOYSA-N
MW525.39 g/mol
LogP6.68
Rot. Bonds16

About N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide

N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide (PubChem CID 10673655) has the molecular formula C21H35Br2NO2S and a molecular weight of 525.39 g/mol. Its IUPAC name is N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
PubChem CID10673655
Molecular FormulaC21H35Br2NO2S
Molecular Weight525.39 g/mol
Exact Mass523.08
IUPAC NameN,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCCCCBr)CCCCCCCBr)cc1
InChIInChI=1S/C21H35Br2NO2S/c1-20-12-14-21(15-13-20)27(25,26)24(18-10-6-2-4-8-16-22)19-11-7-3-5-9-17-23/h12-15H,2-11,16-19H2,1H3
InChIKeyADGODZCCIJLGQG-UHFFFAOYSA-N
XLogP6.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate
CID 23242814
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 13498446
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651

Frequently Asked Questions

What is the IUPAC name of N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide?
The IUPAC name of N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide (CID 10673655) is N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCCCCCBr)CCCCCCCBr)cc1.
What is the InChIKey of N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide?
The InChIKey is ADGODZCCIJLGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35Br2NO2S/c1-20-12-14-21(15-13-20)27(25,26)24(18-10-6-2-4-8-16-22)19-11-7-3-5-9-17-23/h12-15H,2-11,16-19H2,1H3.
What are the key properties of N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide?
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide has a molecular weight of 525.39 g/mol, XLogP of 6.68, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10673655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).