(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone

C12H14ClN3O3S — CID 62187353

IUPAC(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1c(Cl)cc(C(=O)N2CCCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O3S/c13-9-6-8(7-10(11(9)14)16(18)19)12(17)15-2-1-4-20-5-3-15/h6-7H,1-5,14H2
InChIKeyZQTLDEZGKYSOJS-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.41
Rot. Bonds2

About (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone

(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 62187353) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID62187353
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1c(Cl)cc(C(=O)N2CCCSCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O3S/c13-9-6-8(7-10(11(9)14)16(18)19)12(17)15-2-1-4-20-5-3-15/h6-7H,1-5,14H2
InChIKeyZQTLDEZGKYSOJS-UHFFFAOYSA-N
XLogP2.41
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 62155078
(4-amino-3-chloro-5-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62160321
(3-chloro-4-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62237135
(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone
CID 55042155
(3,4-dichloro-5-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 62059401
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
(2-chloro-6-hydrazinyl-4-pyridinyl)-(1,4-thiazepan-4-yl)methanone
CID 62242607
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 107122905
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone (CID 62187353) is (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone is Nc1c(Cl)cc(C(=O)N2CCCSCC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is ZQTLDEZGKYSOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c13-9-6-8(7-10(11(9)14)16(18)19)12(17)15-2-1-4-20-5-3-15/h6-7H,1-5,14H2.
What are the key properties of (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone?
(4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 315.78 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chloro-5-nitrophenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 62187353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).