1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C17H31N5O2S2 — CID 111011911

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCNS(C)(=O)=O
InChIInChI=1S/C17H31N5O2S2/c1-3-18-17(19-9-7-10-21-26(2,23)24)20-14-15(16-8-6-13-25-16)22-11-4-5-12-22/h6,8,13,15,21H,3-5,7,9-12,14H2,1-2H3,(H2,18,19,20)
InChIKeyPYCQVZONTQPRAF-UHFFFAOYSA-N
MW401.60 g/mol
LogP1.38
Rot. Bonds10

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111011911) has the molecular formula C17H31N5O2S2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111011911
Molecular FormulaC17H31N5O2S2
Molecular Weight401.60 g/mol
Exact Mass401.19
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCNS(C)(=O)=O
InChIInChI=1S/C17H31N5O2S2/c1-3-18-17(19-9-7-10-21-26(2,23)24)20-14-15(16-8-6-13-25-16)22-11-4-5-12-22/h6,8,13,15,21H,3-5,7,9-12,14H2,1-2H3,(H2,18,19,20)
InChIKeyPYCQVZONTQPRAF-UHFFFAOYSA-N
XLogP1.38
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 51.38
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'}

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Related Compounds

1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011881
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111323642
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(methanesulfonamido)propyl]guanidine
CID 111007635
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111629228
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012123
methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111012354
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011706
1-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778288
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012717
1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111011717

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111011911) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is PYCQVZONTQPRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2S2/c1-3-18-17(19-9-7-10-21-26(2,23)24)20-14-15(16-8-6-13-25-16)22-11-4-5-12-22/h6,8,13,15,21H,3-5,7,9-12,14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 401.60 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111011911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).