[[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate

C22H31N3O3S — CID 87759198

IUPAC[[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate
SMILESCCCCc1ccc(/N=C(\NOS(C)(=O)=O)Nc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C22H31N3O3S/c1-4-6-8-18-10-14-20(15-11-18)23-22(25-28-29(3,26)27)24-21-16-12-19(13-17-21)9-7-5-2/h10-17H,4-9H2,1-3H3,(H2,23,24,25)
InChIKeyZYSITRDEJJAQFW-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.95
Rot. Bonds10

About [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate

[[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate (PubChem CID 87759198) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate.

Molecular Properties

Compound Name[[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate
PubChem CID87759198
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name[[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate
SMILESCCCCc1ccc(/N=C(\NOS(C)(=O)=O)Nc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C22H31N3O3S/c1-4-6-8-18-10-14-20(15-11-18)23-22(25-28-29(3,26)27)24-21-16-12-19(13-17-21)9-7-5-2/h10-17H,4-9H2,1-3H3,(H2,23,24,25)
InChIKeyZYSITRDEJJAQFW-UHFFFAOYSA-N
XLogP4.95
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[N,N'-bis(4-hexylphenyl)carbamimidoyl]amino] methanesulfonate
CID 87759524
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-(4-butylphenyl)-3-methylsulfonylpropanamide
CID 127504583
1-amino-3-(4-butylphenyl)-2-propan-2-ylguanidine
CID 116513161
N,N'-bis(4-butylphenyl)ethanediimidoyl dichloride
CID 15268673
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284646
2-amino-N-(4-butylphenyl)-2-methylpropanamide
CID 61267154
N-(4-butylphenyl)-2,2-dimethylpropanamide
CID 4601922
2-bromo-N-(4-butylphenyl)butanamide
CID 63463837
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-(4-butylphenyl)-2-hydroxyiminoacetamide
CID 53405867

Frequently Asked Questions

What is the IUPAC name of [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate?
The IUPAC name of [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate (CID 87759198) is [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate.
What is the SMILES notation for [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate?
The canonical SMILES for [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate is CCCCc1ccc(/N=C(\NOS(C)(=O)=O)Nc2ccc(CCCC)cc2)cc1.
What is the InChIKey of [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate?
The InChIKey is ZYSITRDEJJAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-4-6-8-18-10-14-20(15-11-18)23-22(25-28-29(3,26)27)24-21-16-12-19(13-17-21)9-7-5-2/h10-17H,4-9H2,1-3H3,(H2,23,24,25).
What are the key properties of [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate?
[[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate has a molecular weight of 417.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[N,N'-bis(4-butylphenyl)carbamimidoyl]amino] methanesulfonate is sourced from PubChem (CID 87759198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).