N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide

C35H40Br2N2O4S2 — CID 13498446

IUPACN-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCBr)c2ccc(Cc3ccc(N(CCCCBr)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H40Br2N2O4S2/c1-28-7-19-34(20-8-28)44(40,41)38(25-5-3-23-36)32-15-11-30(12-16-32)27-31-13-17-33(18-14-31)39(26-6-4-24-37)45(42,43)35-21-9-29(2)10-22-35/h7-22H,3-6,23-27H2,1-2H3
InChIKeySNGPSZPLOAVKTI-UHFFFAOYSA-N
MW776.66 g/mol
LogP8.64
Rot. Bonds16

About N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide

N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 13498446) has the molecular formula C35H40Br2N2O4S2 and a molecular weight of 776.66 g/mol. Its IUPAC name is N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID13498446
Molecular FormulaC35H40Br2N2O4S2
Molecular Weight776.66 g/mol
Exact Mass774.08
IUPAC NameN-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCBr)c2ccc(Cc3ccc(N(CCCCBr)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H40Br2N2O4S2/c1-28-7-19-34(20-8-28)44(40,41)38(25-5-3-23-36)32-15-11-30(12-16-32)27-31-13-17-33(18-14-31)39(26-6-4-24-37)45(42,43)35-21-9-29(2)10-22-35/h7-22H,3-6,23-27H2,1-2H3
InChIKeySNGPSZPLOAVKTI-UHFFFAOYSA-N
XLogP8.64
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.66
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[2-bromoethyl-(4-methylphenyl)sulfonylamino]benzoic acid
CID 139752402
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
CID 10485120
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
N-(4-aminophenyl)-4-methyl-N-propylbenzenesulfonamide
CID 63233552
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
1-[4-[[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 21226368
N-(2-cyanoethyl)-N-(4-methylphenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 55627378
ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate
CID 3785421
N-[6-[6-[8-[3-bromopropyl-(4-methylphenyl)sulfonylamino]phenanthridin-6-yl]hexyl]phenanthridin-8-yl]-4-methyl-N-propylbenzenesulfonamide
CID 101493991
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide (CID 13498446) is N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCCBr)c2ccc(Cc3ccc(N(CCCCBr)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is SNGPSZPLOAVKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40Br2N2O4S2/c1-28-7-19-34(20-8-28)44(40,41)38(25-5-3-23-36)32-15-11-30(12-16-32)27-31-13-17-33(18-14-31)39(26-6-4-24-37)45(42,43)35-21-9-29(2)10-22-35/h7-22H,3-6,23-27H2,1-2H3.
What are the key properties of N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide?
N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 776.66 g/mol, XLogP of 8.64, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 13498446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).