1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide

C18H22ClN5O5S — CID 3599121

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C18H22ClN5O5S/c19-16-3-2-15(24(26)27)12-17(16)30(28,29)23-9-4-14(5-10-23)18(25)21-6-1-8-22-11-7-20-13-22/h2-3,7,11-14H,1,4-6,8-10H2,(H,21,25)
InChIKeyGCBSBUWOTPAJEM-UHFFFAOYSA-N
MW455.92 g/mol
LogP2.05
Rot. Bonds8

About 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide

1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 3599121) has the molecular formula C18H22ClN5O5S and a molecular weight of 455.92 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
PubChem CID3599121
Molecular FormulaC18H22ClN5O5S
Molecular Weight455.92 g/mol
Exact Mass455.10
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C18H22ClN5O5S/c19-16-3-2-15(24(26)27)12-17(16)30(28,29)23-9-4-14(5-10-23)18(25)21-6-1-8-22-11-7-20-13-22/h2-3,7,11-14H,1,4-6,8-10H2,(H,21,25)
InChIKeyGCBSBUWOTPAJEM-UHFFFAOYSA-N
XLogP2.05
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-3,5-dichloro-N-[4-(2-chloroimidazol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509147
4-Amino-3,5-dichloro-N-(1-(4-methylpiperidin-1-yl)-4-(2-nitro-1H-imidazol-1-yl)-1-oxobutan-2-yl)benzenesulfonamide
CID 58509350
4-amino-3,5-dichloro-N-[(2R)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 134132126
N-(4-Chlorophenyl)-1-{[1-(propan-2-YL)-1H-imidazol-4-YL]sulfonyl}piperidine-4-carboxamide
CID 53085540
4-amino-3,5-dichloro-N-[(2S)-1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 134138379
4-amino-3,5-dichloro-N-[4-imidazol-1-yl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 134145398
2-amino-4,6-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
CID 58509152
4-amino-3,5-dichloro-N-[4-(2-nitroimidazol-1-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
CID 58509257
2-amino-4,6-dichloro-N-[4-[2-(hydroxyamino)imidazol-1-yl]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
CID 89142936
N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 56412709
N-(4-chlorophenyl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 20958688
2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509024

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide (CID 3599121) is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide is O=C(NCCCn1ccnc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is GCBSBUWOTPAJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O5S/c19-16-3-2-15(24(26)27)12-17(16)30(28,29)23-9-4-14(5-10-23)18(25)21-6-1-8-22-11-7-20-13-22/h2-3,7,11-14H,1,4-6,8-10H2,(H,21,25).
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide?
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 3599121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).