5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide

C19H13BrCl2N2O2S2 — CID 4921113

IUPAC5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C19H13BrCl2N2O2S2/c1-11-8-14(15(10-23)12-2-4-13(21)5-3-12)16(22)9-17(11)24-28(25,26)19-7-6-18(20)27-19/h2-9,15,24H,1H3
InChIKeyNPESRZFXLLBXHU-UHFFFAOYSA-N
MW516.27 g/mol
LogP6.58
Rot. Bonds5

About 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide

5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide (PubChem CID 4921113) has the molecular formula C19H13BrCl2N2O2S2 and a molecular weight of 516.27 g/mol. Its IUPAC name is 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide
PubChem CID4921113
Molecular FormulaC19H13BrCl2N2O2S2
Molecular Weight516.27 g/mol
Exact Mass513.90
IUPAC Name5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C19H13BrCl2N2O2S2/c1-11-8-14(15(10-23)12-2-4-13(21)5-3-12)16(22)9-17(11)24-28(25,26)19-7-6-18(20)27-19/h2-9,15,24H,1H3
InChIKeyNPESRZFXLLBXHU-UHFFFAOYSA-N
XLogP6.58
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.27
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]methanesulfonamide
CID 17381718
4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4028271
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 736102
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257531
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
CID 4225828
5-bromo-N-[1-(4-chlorophenyl)-2-methylpropyl]thiophene-2-sulfonamide
CID 60709157
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17193011

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide (CID 4921113) is 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide?
The InChIKey is NPESRZFXLLBXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrCl2N2O2S2/c1-11-8-14(15(10-23)12-2-4-13(21)5-3-12)16(22)9-17(11)24-28(25,26)19-7-6-18(20)27-19/h2-9,15,24H,1H3.
What are the key properties of 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide?
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide has a molecular weight of 516.27 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4921113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).