(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid

C20H20BrN3O4S — CID 29136472

IUPAC(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20BrN3O4S/c21-14-6-7-18-16(12-14)17(13-22-18)19(20(25)26)23-8-10-24(11-9-23)29(27,28)15-4-2-1-3-5-15/h1-7,12-13,19,22H,8-11H2,(H,25,26)/t19-/m0/s1
InChIKeySKVILEPKTYOTCY-IBGZPJMESA-N
MW478.37 g/mol
LogP3.06
Rot. Bonds5

About (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid

(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid (PubChem CID 29136472) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
PubChem CID29136472
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20BrN3O4S/c21-14-6-7-18-16(12-14)17(13-22-18)19(20(25)26)23-8-10-24(11-9-23)29(27,28)15-4-2-1-3-5-15/h1-7,12-13,19,22H,8-11H2,(H,25,26)/t19-/m0/s1
InChIKeySKVILEPKTYOTCY-IBGZPJMESA-N
XLogP3.06
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid (CID 29136472) is (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid is O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid?
The InChIKey is SKVILEPKTYOTCY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c21-14-6-7-18-16(12-14)17(13-22-18)19(20(25)26)23-8-10-24(11-9-23)29(27,28)15-4-2-1-3-5-15/h1-7,12-13,19,22H,8-11H2,(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid?
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid has a molecular weight of 478.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-bromo-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29136472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).