N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide

C20H26Cl2N2O4S2 — CID 68659270

IUPACN'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCc1cc(OCCCCl)c(OCCCCl)cc1-c1ccc(S(=O)(=O)N=CN(C)C)s1
InChIInChI=1S/C20H26Cl2N2O4S2/c1-15-12-17(27-10-4-8-21)18(28-11-5-9-22)13-16(15)19-6-7-20(29-19)30(25,26)23-14-24(2)3/h6-7,12-14H,4-5,8-11H2,1-3H3
InChIKeyKMYJVKDMTGMPAN-UHFFFAOYSA-N
MW493.48 g/mol
LogP5.02
Rot. Bonds12

About N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide

N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 68659270) has the molecular formula C20H26Cl2N2O4S2 and a molecular weight of 493.48 g/mol. Its IUPAC name is N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide
PubChem CID68659270
Molecular FormulaC20H26Cl2N2O4S2
Molecular Weight493.48 g/mol
Exact Mass492.07
IUPAC NameN'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCc1cc(OCCCCl)c(OCCCCl)cc1-c1ccc(S(=O)(=O)N=CN(C)C)s1
InChIInChI=1S/C20H26Cl2N2O4S2/c1-15-12-17(27-10-4-8-21)18(28-11-5-9-22)13-16(15)19-6-7-20(29-19)30(25,26)23-14-24(2)3/h6-7,12-14H,4-5,8-11H2,1-3H3
InChIKeyKMYJVKDMTGMPAN-UHFFFAOYSA-N
XLogP5.02
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide (CID 68659270) is N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide is Cc1cc(OCCCCl)c(OCCCCl)cc1-c1ccc(S(=O)(=O)N=CN(C)C)s1.
What is the InChIKey of N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is KMYJVKDMTGMPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O4S2/c1-15-12-17(27-10-4-8-21)18(28-11-5-9-22)13-16(15)19-6-7-20(29-19)30(25,26)23-14-24(2)3/h6-7,12-14H,4-5,8-11H2,1-3H3.
What are the key properties of N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide?
N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 493.48 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 68659270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).