(2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate

C23H20Br2ClNO4S — CID 166345535

IUPAC(2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl)OCc1cccc(Br)c1Br
InChIInChI=1S/C23H20Br2ClNO4S/c24-19-10-6-9-18(23(19)25)16-31-22(28)13-14-27(15-17-7-2-1-3-8-17)32(29,30)21-12-5-4-11-20(21)26/h1-12H,13-16H2
InChIKeyNVHMEAKMSYPFAK-UHFFFAOYSA-N
MW601.74 g/mol
LogP6.19
Rot. Bonds9

About (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate

(2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate (PubChem CID 166345535) has the molecular formula C23H20Br2ClNO4S and a molecular weight of 601.74 g/mol. Its IUPAC name is (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate
PubChem CID166345535
Molecular FormulaC23H20Br2ClNO4S
Molecular Weight601.74 g/mol
Exact Mass598.92
IUPAC Name(2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl)OCc1cccc(Br)c1Br
InChIInChI=1S/C23H20Br2ClNO4S/c24-19-10-6-9-18(23(19)25)16-31-22(28)13-14-27(15-17-7-2-1-3-8-17)32(29,30)21-12-5-4-11-20(21)26/h1-12H,13-16H2
InChIKeyNVHMEAKMSYPFAK-UHFFFAOYSA-N
XLogP6.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-chloro-N-propylbenzenesulfonamide
CID 134017133
N-benzyl-2-chloro-N-(2-chloroethyl)benzenesulfonamide
CID 63396801
N-(3-aminopropyl)-N-benzyl-2-bromobenzenesulfonamide;hydrochloride
CID 120664411
3-[benzyl-(4-bromo-2,6-dichlorophenyl)sulfonylamino]propanamide
CID 24555937
N-benzyl-2-bromo-N-(2-bromoethyl)benzenesulfonamide
CID 80676433
ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate
CID 3839401
methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate
CID 44602047
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992834
[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11563595

Frequently Asked Questions

What is the IUPAC name of (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate (CID 166345535) is (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate is O=C(CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl)OCc1cccc(Br)c1Br.
What is the InChIKey of (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is NVHMEAKMSYPFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2ClNO4S/c24-19-10-6-9-18(23(19)25)16-31-22(28)13-14-27(15-17-7-2-1-3-8-17)32(29,30)21-12-5-4-11-20(21)26/h1-12H,13-16H2.
What are the key properties of (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate?
(2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 601.74 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibromophenyl)methyl 3-[benzyl-(2-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 166345535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).