2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

C14H21N3O3S — CID 163547697

IUPAC2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
SMILESCc1c(C)c(S(=O)(=O)N=C(N)N)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C14H21N3O3S/c1-7-8(2)12(21(18,19)17-13(15)16)9(3)10-6-14(4,5)20-11(7)10/h6H2,1-5H3,(H4,15,16,17)
InChIKeyYQGBLBLFNMCNLP-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.29
Rot. Bonds2

About 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (PubChem CID 163547697) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.

Molecular Properties

Compound Name2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
PubChem CID163547697
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
SMILESCc1c(C)c(S(=O)(=O)N=C(N)N)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C14H21N3O3S/c1-7-8(2)12(21(18,19)17-13(15)16)9(3)10-6-14(4,5)20-11(7)10/h6H2,1-5H3,(H4,15,16,17)
InChIKeyYQGBLBLFNMCNLP-UHFFFAOYSA-N
XLogP1.29
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-ethylsulfonyl-2,2,4,6,7-pentamethyl-3H-1-benzofuran
CID 69097885
methyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
CID 118512772
2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine
CID 175954967
phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
CID 11393854
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
CID 59105869
(2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
CID 139209004
methyl (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 56587810
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
CID 135742656
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(E)-N'-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
CID 122173649
2-[6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 59270207
tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 139211087
(2S)-5-[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]azaniumyl-2-azaniumylpentanoate
CID 7408374

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The IUPAC name of 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (CID 163547697) is 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.
What is the SMILES notation for 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The canonical SMILES for 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is Cc1c(C)c(S(=O)(=O)N=C(N)N)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The InChIKey is YQGBLBLFNMCNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-7-8(2)12(21(18,19)17-13(15)16)9(3)10-6-14(4,5)20-11(7)10/h6H2,1-5H3,(H4,15,16,17).
What are the key properties of 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine has a molecular weight of 311.41 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is sourced from PubChem (CID 163547697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).