4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide

C44H37ClF4N4O8S2 — CID 167642412

IUPAC4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(CCl)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(CSc3ccc(F)cc3F)ccc2[N+](=O)[O-])cc1.Fc1ccc(S)c(F)c1
InChIInChI=1S/C22H18F2N2O4S.C16H15ClN2O4.C6H4F2S/c1-25(2)22(27)15-4-7-17(8-5-15)30-20-11-14(3-9-19(20)26(28)29)13-31-21-10-6-16(23)12-18(21)24;1-18(2)16(20)12-4-6-13(7-5-12)23-15-9-11(10-17)3-8-14(15)19(21)22;7-4-1-2-6(9)5(8)3-4/h3-12H,13H2,1-2H3;3-9H,10H2,1-2H3;1-3,9H
InChIKeyPIUIADPCQJJZAC-UHFFFAOYSA-N
MW925.38 g/mol
LogP11.74
Rot. Bonds12

About 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide

4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide (PubChem CID 167642412) has the molecular formula C44H37ClF4N4O8S2 and a molecular weight of 925.38 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
PubChem CID167642412
Molecular FormulaC44H37ClF4N4O8S2
Molecular Weight925.38 g/mol
Exact Mass924.17
IUPAC Name4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(CCl)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(CSc3ccc(F)cc3F)ccc2[N+](=O)[O-])cc1.Fc1ccc(S)c(F)c1
InChIInChI=1S/C22H18F2N2O4S.C16H15ClN2O4.C6H4F2S/c1-25(2)22(27)15-4-7-17(8-5-15)30-20-11-14(3-9-19(20)26(28)29)13-31-21-10-6-16(23)12-18(21)24;1-18(2)16(20)12-4-6-13(7-5-12)23-15-9-11(10-17)3-8-14(15)19(21)22;7-4-1-2-6(9)5(8)3-4/h3-12H,13H2,1-2H3;3-9H,10H2,1-2H3;1-3,9H
InChIKeyPIUIADPCQJJZAC-UHFFFAOYSA-N
XLogP11.74
TPSA145.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.38
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide (CID 167642412) is 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Oc2cc(CCl)ccc2[N+](=O)[O-])cc1.CN(C)C(=O)c1ccc(Oc2cc(CSc3ccc(F)cc3F)ccc2[N+](=O)[O-])cc1.Fc1ccc(S)c(F)c1.
What is the InChIKey of 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide?
The InChIKey is PIUIADPCQJJZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S.C16H15ClN2O4.C6H4F2S/c1-25(2)22(27)15-4-7-17(8-5-15)30-20-11-14(3-9-19(20)26(28)29)13-31-21-10-6-16(23)12-18(21)24;1-18(2)16(20)12-4-6-13(7-5-12)23-15-9-11(10-17)3-8-14(15)19(21)22;7-4-1-2-6(9)5(8)3-4/h3-12H,13H2,1-2H3;3-9H,10H2,1-2H3;1-3,9H.
What are the key properties of 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide?
4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide has a molecular weight of 925.38 g/mol, XLogP of 11.74, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 167642412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).