1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C19H32N4O2S — CID 111001489

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC(C)C(C)C
InChIInChI=1S/C19H32N4O2S/c1-15(2)16(3)22-19(20-4)21-14-17-10-12-23(13-11-17)26(24,25)18-8-6-5-7-9-18/h5-9,15-17H,10-14H2,1-4H3,(H2,20,21,22)
InChIKeyBVNKVWNMKKHXNQ-UHFFFAOYSA-N
MW380.56 g/mol
LogP2.30
Rot. Bonds6

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111001489) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111001489
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC(C)C(C)C
InChIInChI=1S/C19H32N4O2S/c1-15(2)16(3)22-19(20-4)21-14-17-10-12-23(13-11-17)26(24,25)18-8-6-5-7-9-18/h5-9,15-17H,10-14H2,1-4H3,(H2,20,21,22)
InChIKeyBVNKVWNMKKHXNQ-UHFFFAOYSA-N
XLogP2.30
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 52.30
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

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171857
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943659
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199535
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636558
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391989
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359981
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410532
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111001489) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is C/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC(C)C(C)C.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is BVNKVWNMKKHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-15(2)16(3)22-19(20-4)21-14-17-10-12-23(13-11-17)26(24,25)18-8-6-5-7-9-18/h5-9,15-17H,10-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 380.56 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111001489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).