(2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide

C14H19N3O5S — CID 95334760

IUPAC(2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C14H19N3O5S/c1-11(16-7-2-9-23(21,22)10-8-16)14(18)15-12-3-5-13(6-4-12)17(19)20/h3-6,11H,2,7-10H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyCTXKJPJYLMPEQB-NSHDSACASA-N
MW341.39 g/mol
LogP1.04
Rot. Bonds4

About (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide

(2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide (PubChem CID 95334760) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide
PubChem CID95334760
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name(2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C14H19N3O5S/c1-11(16-7-2-9-23(21,22)10-8-16)14(18)15-12-3-5-13(6-4-12)17(19)20/h3-6,11H,2,7-10H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyCTXKJPJYLMPEQB-NSHDSACASA-N
XLogP1.04
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
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

(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)propanamide
CID 18284057
(2S)-N-(4-nitrophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanamide
CID 100851157
(2R)-N-(4-nitrophenyl)-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanamide
CID 100851158
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 25445582
(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-nitrophenyl)propanamide
CID 25401165
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
N-(3-aminophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanamide
CID 43581148
(2R)-2-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 2655382
2-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 43183653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide (CID 95334760) is (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide is C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCCS(=O)(=O)CC1.
What is the InChIKey of (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide?
The InChIKey is CTXKJPJYLMPEQB-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-11(16-7-2-9-23(21,22)10-8-16)14(18)15-12-3-5-13(6-4-12)17(19)20/h3-6,11H,2,7-10H2,1H3,(H,15,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide?
(2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide has a molecular weight of 341.39 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 95334760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).