2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide

C19H26ClN3O2S2 — CID 177484844

IUPAC2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide
SMILESCC(C)N(/C(CNCc1ccccc1)=N/S(=O)(=O)c1ccc(Cl)s1)C(C)C
InChIInChI=1S/C19H26ClN3O2S2/c1-14(2)23(15(3)4)18(13-21-12-16-8-6-5-7-9-16)22-27(24,25)19-11-10-17(20)26-19/h5-11,14-15,21H,12-13H2,1-4H3/b22-18+
InChIKeyLFDKEHFWNFUNJT-RELWKKBWSA-N
MW428.02 g/mol
LogP4.40
Rot. Bonds8

About 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide

2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide (PubChem CID 177484844) has the molecular formula C19H26ClN3O2S2 and a molecular weight of 428.02 g/mol. Its IUPAC name is 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide.

Molecular Properties

Compound Name2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide
PubChem CID177484844
Molecular FormulaC19H26ClN3O2S2
Molecular Weight428.02 g/mol
Exact Mass427.12
IUPAC Name2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide
SMILESCC(C)N(/C(CNCc1ccccc1)=N/S(=O)(=O)c1ccc(Cl)s1)C(C)C
InChIInChI=1S/C19H26ClN3O2S2/c1-14(2)23(15(3)4)18(13-21-12-16-8-6-5-7-9-16)22-27(24,25)19-11-10-17(20)26-19/h5-11,14-15,21H,12-13H2,1-4H3/b22-18+
InChIKeyLFDKEHFWNFUNJT-RELWKKBWSA-N
XLogP4.40
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methylphenyl)sulfonyl-2-phenyl-N,N-di(propan-2-yl)ethanimidamide
CID 46225391
5-chloro-N-(1-hydroxy-3-phenylmethoxybutan-2-yl)thiophene-2-sulfonamide
CID 22500794
5-chloro-N-[4-(2-phenylethylamino)phenyl]thiophene-2-sulfonamide
CID 112983289
2-(benzylamino)-N-(2-methylpropyl)-N-propan-2-ylacetamide
CID 23588121
(2S)-N-benzyl-2-[(R)-(5-chlorothiophen-2-yl)methylsulfinyl]propanamide
CID 95599579
N-[(5-chlorothiophen-2-yl)methyl]-1-phenylmethanesulfonamide
CID 35603755
benzyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804745
N-benzyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 51178868
5-chloro-N-[(2-hydroxyphenyl)methyl]thiophene-2-sulfonamide
CID 113317167
N-(1-benzylsulfanyl-3-hydroxypropan-2-yl)-5-chlorothiophene-2-sulfonamide
CID 10156475
N-[3-(benzylamino)-2-hydroxypropyl]-5-chlorothiophene-2-carboxamide
CID 21070790
5-chloro-N-[4-(N-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986155

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide?
The IUPAC name of 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide (CID 177484844) is 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide.
What is the SMILES notation for 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide?
The canonical SMILES for 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide is CC(C)N(/C(CNCc1ccccc1)=N/S(=O)(=O)c1ccc(Cl)s1)C(C)C.
What is the InChIKey of 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide?
The InChIKey is LFDKEHFWNFUNJT-RELWKKBWSA-N. The full InChI is InChI=1S/C19H26ClN3O2S2/c1-14(2)23(15(3)4)18(13-21-12-16-8-6-5-7-9-16)22-27(24,25)19-11-10-17(20)26-19/h5-11,14-15,21H,12-13H2,1-4H3/b22-18+.
What are the key properties of 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide?
2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide has a molecular weight of 428.02 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N'-(5-chlorothiophen-2-yl)sulfonyl-N,N-di(propan-2-yl)ethanimidamide is sourced from PubChem (CID 177484844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).