N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide

C20H18Br2N2O3S2 — CID 15989721

IUPACN-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide
SMILESCc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C20H18Br2N2O3S2/c1-13-11-15(21)7-8-16(13)23-20(25)17(12-14-5-3-2-4-6-14)24-29(26,27)19-10-9-18(22)28-19/h2-11,17,24H,12H2,1H3,(H,23,25)
InChIKeyIJJOLBIGOCYAHM-UHFFFAOYSA-N
MW558.32 g/mol
LogP5.11
Rot. Bonds7

About N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide

N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide (PubChem CID 15989721) has the molecular formula C20H18Br2N2O3S2 and a molecular weight of 558.32 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide
PubChem CID15989721
Molecular FormulaC20H18Br2N2O3S2
Molecular Weight558.32 g/mol
Exact Mass555.91
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide
SMILESCc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C20H18Br2N2O3S2/c1-13-11-15(21)7-8-16(13)23-20(25)17(12-14-5-3-2-4-6-14)24-29(26,27)19-10-9-18(22)28-19/h2-11,17,24H,12H2,1H3,(H,23,25)
InChIKeyIJJOLBIGOCYAHM-UHFFFAOYSA-N
XLogP5.11
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.32
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide (CID 15989721) is N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide is Cc1cc(Br)ccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is IJJOLBIGOCYAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N2O3S2/c1-13-11-15(21)7-8-16(13)23-20(25)17(12-14-5-3-2-4-6-14)24-29(26,27)19-10-9-18(22)28-19/h2-11,17,24H,12H2,1H3,(H,23,25).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide?
N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 558.32 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 15989721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).