4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide

C16H15ClN2O5S2 — CID 3366238

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H15ClN2O5S2/c17-14-4-3-11(8-15(14)19(21)22)16(20)18(9-13-2-1-6-25-13)12-5-7-26(23,24)10-12/h1-4,6,8,12H,5,7,9-10H2
InChIKeyDTKBKMYMJKVXOY-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.14
Rot. Bonds5

About 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide

4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 3366238) has the molecular formula C16H15ClN2O5S2 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID3366238
Molecular FormulaC16H15ClN2O5S2
Molecular Weight414.89 g/mol
Exact Mass414.01
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H15ClN2O5S2/c17-14-4-3-11(8-15(14)19(21)22)16(20)18(9-13-2-1-6-25-13)12-5-7-26(23,24)10-12/h1-4,6,8,12H,5,7,9-10H2
InChIKeyDTKBKMYMJKVXOY-UHFFFAOYSA-N
XLogP3.14
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7447531
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41019642
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3819735
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 46821326
N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 3830726
methyl 1-[2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667363
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 7123427
4-chloro-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801544

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 3366238) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is DTKBKMYMJKVXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S2/c17-14-4-3-11(8-15(14)19(21)22)16(20)18(9-13-2-1-6-25-13)12-5-7-26(23,24)10-12/h1-4,6,8,12H,5,7,9-10H2.
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide?
4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 414.89 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothiolan-3-yl)-3-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 3366238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).