tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H31ClIN5O4S — CID 111883640

IUPACtert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H30ClN5O4S.HI/c1-5-20-16(21-9-10-23-17(25)28-18(2,3)4)22-11-12-24-29(26,27)15-8-6-7-14(19)13-15;/h6-8,13,24H,5,9-12H2,1-4H3,(H,23,25)(H2,20,21,22);1H
InChIKeyUGEPLDNFEXVWEL-UHFFFAOYSA-N
MW575.90 g/mol
LogP2.32
Rot. Bonds9

About tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883640) has the molecular formula C18H31ClIN5O4S and a molecular weight of 575.90 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111883640
Molecular FormulaC18H31ClIN5O4S
Molecular Weight575.90 g/mol
Exact Mass575.08
IUPAC Nametert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C18H30ClN5O4S.HI/c1-5-20-16(21-9-10-23-17(25)28-18(2,3)4)22-11-12-24-29(26,27)15-8-6-7-14(19)13-15;/h6-8,13,24H,5,9-12H2,1-4H3,(H,23,25)(H2,20,21,22);1H
InChIKeyUGEPLDNFEXVWEL-UHFFFAOYSA-N
XLogP2.32
TPSA120.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.90
LogP ≤ 52.32
H-Bond Donors ≤ 54
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': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111398865
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110917106
tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 164548562
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706758
1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine
CID 111043966
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111396127
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
CID 97435406
2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009533
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477540
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883640) is tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is UGEPLDNFEXVWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5O4S.HI/c1-5-20-16(21-9-10-23-17(25)28-18(2,3)4)22-11-12-24-29(26,27)15-8-6-7-14(19)13-15;/h6-8,13,24H,5,9-12H2,1-4H3,(H,23,25)(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 575.90 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).