[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid

C26H29BN4O5S — CID 123315269

IUPAC[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid
SMILESO=C(NC(CC1CC1)B(O)O)/C(=C\NS(=O)(=O)c1ccc(Nc2cccnc2)cc1)Cc1ccccc1
InChIInChI=1S/C26H29BN4O5S/c32-26(31-25(27(33)34)16-20-8-9-20)21(15-19-5-2-1-3-6-19)17-29-37(35,36)24-12-10-22(11-13-24)30-23-7-4-14-28-18-23/h1-7,10-14,17-18,20,25,29-30,33-34H,8-9,15-16H2,(H,31,32)/b21-17-
InChIKeyNGONNCZIZZCVCQ-FXBPSFAMSA-N
MW520.42 g/mol
LogP2.53
Rot. Bonds12

About [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid

[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid (PubChem CID 123315269) has the molecular formula C26H29BN4O5S and a molecular weight of 520.42 g/mol. Its IUPAC name is [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid
PubChem CID123315269
Molecular FormulaC26H29BN4O5S
Molecular Weight520.42 g/mol
Exact Mass520.20
IUPAC Name[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid
SMILESO=C(NC(CC1CC1)B(O)O)/C(=C\NS(=O)(=O)c1ccc(Nc2cccnc2)cc1)Cc1ccccc1
InChIInChI=1S/C26H29BN4O5S/c32-26(31-25(27(33)34)16-20-8-9-20)21(15-19-5-2-1-3-6-19)17-29-37(35,36)24-12-10-22(11-13-24)30-23-7-4-14-28-18-23/h1-7,10-14,17-18,20,25,29-30,33-34H,8-9,15-16H2,(H,31,32)/b21-17-
InChIKeyNGONNCZIZZCVCQ-FXBPSFAMSA-N
XLogP2.53
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 153232267
N-[(4-bromophenyl)methyl]-4-(pyridin-3-ylamino)benzenesulfonamide
CID 174610191
[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456064
2-cyclopropyl-2-(pyridin-3-ylmethylamino)acetic acid
CID 62696587
4-(benzenesulfonamidomethyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 3444702
[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 77291075
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608
4-(pyridin-3-ylamino)benzoic acid
CID 62231528
1-[4-[(4-cyclohexylcyclohexyl)methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618929
1-(3-phenylpropylsulfonyl)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 43904574
N-propan-2-yl-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 109058145
2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide
CID 175387640

Frequently Asked Questions

What is the IUPAC name of [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid?
The IUPAC name of [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid (CID 123315269) is [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid.
What is the SMILES notation for [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid?
The canonical SMILES for [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid is O=C(NC(CC1CC1)B(O)O)/C(=C\NS(=O)(=O)c1ccc(Nc2cccnc2)cc1)Cc1ccccc1.
What is the InChIKey of [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid?
The InChIKey is NGONNCZIZZCVCQ-FXBPSFAMSA-N. The full InChI is InChI=1S/C26H29BN4O5S/c32-26(31-25(27(33)34)16-20-8-9-20)21(15-19-5-2-1-3-6-19)17-29-37(35,36)24-12-10-22(11-13-24)30-23-7-4-14-28-18-23/h1-7,10-14,17-18,20,25,29-30,33-34H,8-9,15-16H2,(H,31,32)/b21-17-.
What are the key properties of [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid?
[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid has a molecular weight of 520.42 g/mol, XLogP of 2.53, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid is sourced from PubChem (CID 123315269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).