(2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid

C20H24N4O5S — CID 11743533

IUPAC(2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C20H24N4O5S/c25-19(15-6-8-16(9-7-15)24-12-10-21-11-13-24)22-14-18(20(26)27)23-30(28,29)17-4-2-1-3-5-17/h1-9,18,21,23H,10-14H2,(H,22,25)(H,26,27)/t18-/m0/s1
InChIKeyPXSDSRKJCWOYNE-SFHVURJKSA-N
MW432.50 g/mol
LogP0.26
Rot. Bonds8

About (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid (PubChem CID 11743533) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid
PubChem CID11743533
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C20H24N4O5S/c25-19(15-6-8-16(9-7-15)24-12-10-21-11-13-24)22-14-18(20(26)27)23-30(28,29)17-4-2-1-3-5-17/h1-9,18,21,23H,10-14H2,(H,22,25)(H,26,27)/t18-/m0/s1
InChIKeyPXSDSRKJCWOYNE-SFHVURJKSA-N
XLogP0.26
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-3-(2-fluoro-4-((S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl)benzamido)-2-(phenylsulfonamido)propanoic acid
CID 9850433
(S)-3-(3-fluoro-4-(4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl)benzamido)-2-(phenylsulfonamido)propanoic acid
CID 9872164
(2S)-2-(benzenesulfonamido)-3-[[4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 46232105
(2S)-2-(benzenesulfonamido)-3-[[3-chloro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 54586079
(2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]propanoic acid
CID 124163840
Copper(2+) ion 2-[(carboxylatomethyl)({[(3-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}phenyl)carbamoyl]methyl})amino]acetate
CID 91895867
4-(Benzenesulfonyl-methyl-amino)-N-cyclopentyl-benzamide
CID 1106330
N-(((4-Benzoylamino)phenyl)sulfonyl)glycine
CID 130998
4-((Methylsulfonyl)amino)-N-((4-phenylpiperazin-2-yl)methyl)benzamide
CID 131847
4-[(4-methyl-1-piperazinyl)sulfonyl]-N-phenylbenzamide
CID 1262873
(S)-2-Benzenesulfonylamino-3-[2-(1-oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-propionic acid
CID 9849392
(S)-2-(phenylsulfonamido)-3-(4-(4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl)benzamido)propanoic acid
CID 10230114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid (CID 11743533) is (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid?
The InChIKey is PXSDSRKJCWOYNE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O5S/c25-19(15-6-8-16(9-7-15)24-12-10-21-11-13-24)22-14-18(20(26)27)23-30(28,29)17-4-2-1-3-5-17/h1-9,18,21,23H,10-14H2,(H,22,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid has a molecular weight of 432.50 g/mol, XLogP of 0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[(4-piperazin-1-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 11743533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).