2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

C20H22ClN3O4S2 — CID 6876753

IUPAC2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N/N=C/c1ccc(OC2CSC2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H22ClN3O4S2/c1-14-9-16(21)5-8-19(14)24(30(2,26)27)11-20(25)23-22-10-15-3-6-17(7-4-15)28-18-12-29-13-18/h3-10,18H,11-13H2,1-2H3,(H,23,25)/b22-10+
InChIKeyDQRSFNSFRNXMTL-LSHDLFTRSA-N
MW468.00 g/mol
LogP3.06
Rot. Bonds8

About 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (PubChem CID 6876753) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
PubChem CID6876753
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N/N=C/c1ccc(OC2CSC2)cc1)S(C)(=O)=O
InChIInChI=1S/C20H22ClN3O4S2/c1-14-9-16(21)5-8-19(14)24(30(2,26)27)11-20(25)23-22-10-15-3-6-17(7-4-15)28-18-12-29-13-18/h3-10,18H,11-13H2,1-2H3,(H,23,25)/b22-10+
InChIKeyDQRSFNSFRNXMTL-LSHDLFTRSA-N
XLogP3.06
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide with MolForge

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3616947
2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3296262
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3914152
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126189581
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 6883503
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126034228
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838395
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126033915
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 126032277
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3108701
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 126034348
N-[(Z)-benzylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126033666

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide (CID 6876753) is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is Cc1cc(Cl)ccc1N(CC(=O)N/N=C/c1ccc(OC2CSC2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
The InChIKey is DQRSFNSFRNXMTL-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-14-9-16(21)5-8-19(14)24(30(2,26)27)11-20(25)23-22-10-15-3-6-17(7-4-15)28-18-12-29-13-18/h3-10,18H,11-13H2,1-2H3,(H,23,25)/b22-10+.
What are the key properties of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide?
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide has a molecular weight of 468.00 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6876753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).