1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C17H29N5O4S — CID 111085241

IUPAC1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H29N5O4S/c1-13(2)6-4-7-14(3)21-17(18)19-10-11-20-27(25,26)16-9-5-8-15(12-16)22(23)24/h5,8-9,12-14,20H,4,6-7,10-11H2,1-3H3,(H3,18,19,21)
InChIKeyKHMLKYRILNGKKQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP1.99
Rot. Bonds11

About 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111085241) has the molecular formula C17H29N5O4S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
PubChem CID111085241
Molecular FormulaC17H29N5O4S
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H29N5O4S/c1-13(2)6-4-7-14(3)21-17(18)19-10-11-20-27(25,26)16-9-5-8-15(12-16)22(23)24/h5,8-9,12-14,20H,4,6-7,10-11H2,1-3H3,(H3,18,19,21)
InChIKeyKHMLKYRILNGKKQ-UHFFFAOYSA-N
XLogP1.99
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111085241) is 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is CC(C)CCCC(C)N/C(N)=N/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is KHMLKYRILNGKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O4S/c1-13(2)6-4-7-14(3)21-17(18)19-10-11-20-27(25,26)16-9-5-8-15(12-16)22(23)24/h5,8-9,12-14,20H,4,6-7,10-11H2,1-3H3,(H3,18,19,21).
What are the key properties of 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?
1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 399.52 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111085241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).