(2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide

C26H26BrN3O3S — CID 155169049

IUPAC(2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H26BrN3O3S/c1-18-6-12-22(13-7-18)34(32,33)30-25(16-20-17-29-24-5-3-2-4-23(20)24)26(31)28-15-14-19-8-10-21(27)11-9-19/h2-13,17,25,29-30H,14-16H2,1H3,(H,28,31)/t25-/m0/s1
InChIKeyWWFLVJOUUUIEDG-VWLOTQADSA-N
MW540.48 g/mol
LogP4.49
Rot. Bonds9

About (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide

(2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 155169049) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID155169049
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name(2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H26BrN3O3S/c1-18-6-12-22(13-7-18)34(32,33)30-25(16-20-17-29-24-5-3-2-4-23(20)24)26(31)28-15-14-19-8-10-21(27)11-9-19/h2-13,17,25,29-30H,14-16H2,1H3,(H,28,31)/t25-/m0/s1
InChIKeyWWFLVJOUUUIEDG-VWLOTQADSA-N
XLogP4.49
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide (CID 155169049) is (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2ccc(Br)cc2)cc1.
What is the InChIKey of (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is WWFLVJOUUUIEDG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-18-6-12-22(13-7-18)34(32,33)30-25(16-20-17-29-24-5-3-2-4-23(20)24)26(31)28-15-14-19-8-10-21(27)11-9-19/h2-13,17,25,29-30H,14-16H2,1H3,(H,28,31)/t25-/m0/s1.
What are the key properties of (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide?
(2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 540.48 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-bromophenyl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 155169049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).