1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide

C22H27ClN4O5S — CID 3522858

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1
InChIInChI=1S/C22H27ClN4O5S/c1-3-25(4-2)18-7-5-17(6-8-18)24-22(28)16-11-13-26(14-12-16)33(31,32)21-15-19(27(29)30)9-10-20(21)23/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,24,28)
InChIKeyXASPVMKVPGRZQQ-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.13
Rot. Bonds8

About 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide

1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide (PubChem CID 3522858) has the molecular formula C22H27ClN4O5S and a molecular weight of 495.00 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide
PubChem CID3522858
Molecular FormulaC22H27ClN4O5S
Molecular Weight495.00 g/mol
Exact Mass494.14
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1
InChIInChI=1S/C22H27ClN4O5S/c1-3-25(4-2)18-7-5-17(6-8-18)24-22(28)16-11-13-26(14-12-16)33(31,32)21-15-19(27(29)30)9-10-20(21)23/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,24,28)
InChIKeyXASPVMKVPGRZQQ-UHFFFAOYSA-N
XLogP4.13
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide (CID 3522858) is 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide is CCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide?
The InChIKey is XASPVMKVPGRZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5S/c1-3-25(4-2)18-7-5-17(6-8-18)24-22(28)16-11-13-26(14-12-16)33(31,32)21-15-19(27(29)30)9-10-20(21)23/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,24,28).
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide?
1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonyl-N-[4-(diethylamino)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 3522858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).