(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide

C26H28BrN3O5S — CID 118037597

IUPAC(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1cc(Br)ccc1C)c1ccc(OC)cc1
InChIInChI=1S/C26H28BrN3O5S/c1-4-30(21-12-14-22(35-3)15-13-21)25(31)23(16-19-8-6-5-7-9-19)28-26(32)29-36(33,34)24-17-20(27)11-10-18(24)2/h5-15,17,23H,4,16H2,1-3H3,(H2,28,29,32)/t23-/m0/s1
InChIKeyNSWDQLLXKVVPKC-QHCPKHFHSA-N
MW574.50 g/mol
LogP4.42
Rot. Bonds9

About (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide

(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide (PubChem CID 118037597) has the molecular formula C26H28BrN3O5S and a molecular weight of 574.50 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
PubChem CID118037597
Molecular FormulaC26H28BrN3O5S
Molecular Weight574.50 g/mol
Exact Mass573.09
IUPAC Name(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1cc(Br)ccc1C)c1ccc(OC)cc1
InChIInChI=1S/C26H28BrN3O5S/c1-4-30(21-12-14-22(35-3)15-13-21)25(31)23(16-19-8-6-5-7-9-19)28-26(32)29-36(33,34)24-17-20(27)11-10-18(24)2/h5-15,17,23H,4,16H2,1-3H3,(H2,28,29,32)/t23-/m0/s1
InChIKeyNSWDQLLXKVVPKC-QHCPKHFHSA-N
XLogP4.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-aminophenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 118037900
N-ethyl-N-(4-methoxyphenyl)-2-(naphthalen-1-ylsulfonylcarbamoylamino)-3-phenylpropanamide
CID 122510050
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736
N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 118038144
(2S)-N-(4-methoxyphenyl)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 118037856
(2S)-N-ethyl-N-(4-methoxyphenyl)-2-[(2-methyl-3-thiophen-3-ylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118037803
N-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-[[3-[(Z)-prop-1-enyl]phenyl]sulfonylcarbamoylamino]propanamide
CID 135264810
N-ethyl-2-[[3-(furan-3-yl)phenyl]sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 118039042
(2S)-2-acetamido-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 144836010
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinolin-6-ylpropanamide
CID 122510074
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide (CID 118037597) is (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide is CCN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1cc(Br)ccc1C)c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide?
The InChIKey is NSWDQLLXKVVPKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28BrN3O5S/c1-4-30(21-12-14-22(35-3)15-13-21)25(31)23(16-19-8-6-5-7-9-19)28-26(32)29-36(33,34)24-17-20(27)11-10-18(24)2/h5-15,17,23H,4,16H2,1-3H3,(H2,28,29,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide?
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide has a molecular weight of 574.50 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-methylphenyl)sulfonylcarbamoylamino]-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 118037597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).