2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

C14H22ClIN4O2S — CID 120973888

IUPAC2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCC/N=C(\N)N(C)C1CC1.I
InChIInChI=1S/C14H21ClN4O2S.HI/c1-10-9-11(15)3-6-13(10)22(20,21)18-8-7-17-14(16)19(2)12-4-5-12;/h3,6,9,12,18H,4-5,7-8H2,1-2H3,(H2,16,17);1H
InChIKeyUNVDRYSULKIREP-UHFFFAOYSA-N
MW472.78 g/mol
LogP1.95
Rot. Bonds6

About 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (PubChem CID 120973888) has the molecular formula C14H22ClIN4O2S and a molecular weight of 472.78 g/mol. Its IUPAC name is 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
PubChem CID120973888
Molecular FormulaC14H22ClIN4O2S
Molecular Weight472.78 g/mol
Exact Mass472.02
IUPAC Name2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCC/N=C(\N)N(C)C1CC1.I
InChIInChI=1S/C14H21ClN4O2S.HI/c1-10-9-11(15)3-6-13(10)22(20,21)18-8-7-17-14(16)19(2)12-4-5-12;/h3,6,9,12,18H,4-5,7-8H2,1-2H3,(H2,16,17);1H
InChIKeyUNVDRYSULKIREP-UHFFFAOYSA-N
XLogP1.95
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.78
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[2-[(4-Chloro-2-fluorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine
CID 120727911
N-(2-aminocyclopropyl)-4-chloro-2-methylbenzenesulfonamide
CID 43596955
4-chloro-N-[3-(cyclopropylamino)propyl]-2-methylbenzenesulfonamide
CID 43598661
N-[2-[butan-2-yl(methyl)amino]ethyl]-4-chloro-2-methylbenzenesulfonamide
CID 56541818
4-chloro-N-[2-(cyclopropylamino)ethyl]-2-methylbenzenesulfonamide
CID 62664447
1-Cyclopropyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110029765
2-[2-[(3-Chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029767
2-[2-[(3-Chlorophenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine
CID 110029768
4-chloro-2-methyl-N-[2-(methylamino)propyl]benzenesulfonamide
CID 114268048
N-(2-amino-1-cyclopropylethyl)-4-chloro-N,2-dimethylbenzenesulfonamide
CID 116652170
N-(1-aminopropan-2-yl)-4-chloro-N,2-dimethylbenzenesulfonamide;hydrochloride
CID 119982959
N-(1-aminopropan-2-yl)-4-chloro-N,2-dimethylbenzenesulfonamide
CID 119982960

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (CID 120973888) is 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is Cc1cc(Cl)ccc1S(=O)(=O)NCC/N=C(\N)N(C)C1CC1.I.
What is the InChIKey of 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The InChIKey is UNVDRYSULKIREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2S.HI/c1-10-9-11(15)3-6-13(10)22(20,21)18-8-7-17-14(16)19(2)12-4-5-12;/h3,6,9,12,18H,4-5,7-8H2,1-2H3,(H2,16,17);1H.
What are the key properties of 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide has a molecular weight of 472.78 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-2-methylphenyl)sulfonylamino]ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 120973888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).