phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate

C20H18BN3O6S — CID 58413809

IUPACphenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
SMILESNc1cnc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(NC(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H18BN3O6S/c22-15-9-18(24-20(25)30-16-4-2-1-3-5-16)19(23-10-15)31(27,28)12-13-6-7-14-11-29-21(26)17(14)8-13/h1-10,26H,11-12,22H2,(H,24,25)
InChIKeyUHZHFGOXVAFSQJ-UHFFFAOYSA-N
MW439.26 g/mol
LogP1.47
Rot. Bonds5

About phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate

phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate (PubChem CID 58413809) has the molecular formula C20H18BN3O6S and a molecular weight of 439.26 g/mol. Its IUPAC name is phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
PubChem CID58413809
Molecular FormulaC20H18BN3O6S
Molecular Weight439.26 g/mol
Exact Mass439.10
IUPAC Namephenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
SMILESNc1cnc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(NC(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H18BN3O6S/c22-15-9-18(24-20(25)30-16-4-2-1-3-5-16)19(23-10-15)31(27,28)12-13-6-7-14-11-29-21(26)17(14)8-13/h1-10,26H,11-12,22H2,(H,24,25)
InChIKeyUHZHFGOXVAFSQJ-UHFFFAOYSA-N
XLogP1.47
TPSA140.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413774
ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
CID 58413782
4-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]butan-2-one
CID 58343983
5-amino-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-(pyrazin-2-ylamino)pyridine-2-sulfonamide
CID 67174157
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
(4-methylphenyl) N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 139270772
acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride
CID 161373513
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one
CID 58413752
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]aniline;1-[3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propan-2-one
CID 158733361
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-(1,3-oxazol-2-ylmethyl)phenyl]propan-2-one
CID 58344015
azane;ethyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate;ethyl 3-[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-5-(2-oxopropyl)phenyl]propanoate;methanol;methyl 3-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]phenyl]propanoate
CID 161381903

Frequently Asked Questions

What is the IUPAC name of phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?
The IUPAC name of phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate (CID 58413809) is phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate.
What is the SMILES notation for phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?
The canonical SMILES for phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate is Nc1cnc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(NC(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?
The InChIKey is UHZHFGOXVAFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN3O6S/c22-15-9-18(24-20(25)30-16-4-2-1-3-5-16)19(23-10-15)31(27,28)12-13-6-7-14-11-29-21(26)17(14)8-13/h1-10,26H,11-12,22H2,(H,24,25).
What are the key properties of phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?
phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate has a molecular weight of 439.26 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 58413809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).