N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide

C31H27BrN2O3S2 — CID 17246960

IUPACN,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H27BrN2O3S2/c1-2-34(39(36,37)28-16-13-26(32)14-17-28)27-15-18-29-25(19-27)20-30(38-29)31(35)33(21-23-9-5-3-6-10-23)22-24-11-7-4-8-12-24/h3-20H,2,21-22H2,1H3
InChIKeyZDXRKCMHBBOECJ-UHFFFAOYSA-N
MW619.61 g/mol
LogP7.72
Rot. Bonds9

About N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide

N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17246960) has the molecular formula C31H27BrN2O3S2 and a molecular weight of 619.61 g/mol. Its IUPAC name is N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
PubChem CID17246960
Molecular FormulaC31H27BrN2O3S2
Molecular Weight619.61 g/mol
Exact Mass618.06
IUPAC NameN,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H27BrN2O3S2/c1-2-34(39(36,37)28-16-13-26(32)14-17-28)27-15-18-29-25(19-27)20-30(38-29)31(35)33(21-23-9-5-3-6-10-23)22-24-11-7-4-8-12-24/h3-20H,2,21-22H2,1H3
InChIKeyZDXRKCMHBBOECJ-UHFFFAOYSA-N
XLogP7.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.61
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[(2S)-4-phenylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 124537230
N-benzyl-5-[ethyl(methylsulfonyl)amino]-N-methyl-1-benzothiophene-2-carboxamide
CID 50810660
N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246955
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246939
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 124537229
N-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 100768024
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810583
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
5-[(4-bromophenyl)sulfonyl-methylamino]-N-butyl-1-benzothiophene-2-carboxamide
CID 17246793
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-naphthalen-2-ylamino]-N-ethylacetamide
CID 58990667
5-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 124537222

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide (CID 17246960) is N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is ZDXRKCMHBBOECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN2O3S2/c1-2-34(39(36,37)28-16-13-26(32)14-17-28)27-15-18-29-25(19-27)20-30(38-29)31(35)33(21-23-9-5-3-6-10-23)22-24-11-7-4-8-12-24/h3-20H,2,21-22H2,1H3.
What are the key properties of N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide?
N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 619.61 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).