4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide

C12H14ClN3O3S — CID 62156139

IUPAC4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CCSC1
InChIInChI=1S/C12H14ClN3O3S/c1-15(8-2-3-20-6-8)12(17)7-4-9(13)11(14)10(5-7)16(18)19/h4-5,8H,2-3,6,14H2,1H3
InChIKeyPHQQNSGICWWLEZ-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.41
Rot. Bonds3

About 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide

4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide (PubChem CID 62156139) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
PubChem CID62156139
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
SMILESCN(C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CCSC1
InChIInChI=1S/C12H14ClN3O3S/c1-15(8-2-3-20-6-8)12(17)7-4-9(13)11(14)10(5-7)16(18)19/h4-5,8H,2-3,6,14H2,1H3
InChIKeyPHQQNSGICWWLEZ-UHFFFAOYSA-N
XLogP2.41
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 62154937
3-amino-N-methyl-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682848
3-amino-4,5-dichloro-N-methyl-N-(thiolan-3-yl)benzamide
CID 61093211
4-amino-3,5-difluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 63187509
4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
3-amino-4-chloro-N-methyl-N-(thiolan-3-yl)benzamide
CID 43296251
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
N-methyl-3-(methylamino)-4-nitro-N-(thiolan-3-yl)benzamide
CID 62682849
4-(ethylamino)-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 62168467
3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446
4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide
CID 62979445
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide?
The IUPAC name of 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide (CID 62156139) is 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide is CN(C(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C1CCSC1.
What is the InChIKey of 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide?
The InChIKey is PHQQNSGICWWLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-15(8-2-3-20-6-8)12(17)7-4-9(13)11(14)10(5-7)16(18)19/h4-5,8H,2-3,6,14H2,1H3.
What are the key properties of 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide?
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide has a molecular weight of 315.78 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 62156139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).