(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide

C33H46ClN5O6S — CID 71531711

IUPAC(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C33H46ClN5O6S/c1-22(2)15-25(16-23(3)4)35-32(41)24-17-26(19-36(18-24)46(44,45)30-14-10-9-13-29(30)39(42)43)38-20-31(40)37(21-33(38,5)6)28-12-8-7-11-27(28)34/h7-14,22-26H,15-21H2,1-6H3,(H,35,41)/t24-,26+/m0/s1
InChIKeyDHCMAHCVMZUOTC-AZGAKELHSA-N
MW676.28 g/mol
LogP5.33
Rot. Bonds11

About (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide

(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 71531711) has the molecular formula C33H46ClN5O6S and a molecular weight of 676.28 g/mol. Its IUPAC name is (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID71531711
Molecular FormulaC33H46ClN5O6S
Molecular Weight676.28 g/mol
Exact Mass675.29
IUPAC Name(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C33H46ClN5O6S/c1-22(2)15-25(16-23(3)4)35-32(41)24-17-26(19-36(18-24)46(44,45)30-14-10-9-13-29(30)39(42)43)38-20-31(40)37(21-33(38,5)6)28-12-8-7-11-27(28)34/h7-14,22-26H,15-21H2,1-6H3,(H,35,41)/t24-,26+/m0/s1
InChIKeyDHCMAHCVMZUOTC-AZGAKELHSA-N
XLogP5.33
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.28
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide (CID 71531711) is (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide is CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is DHCMAHCVMZUOTC-AZGAKELHSA-N. The full InChI is InChI=1S/C33H46ClN5O6S/c1-22(2)15-25(16-23(3)4)35-32(41)24-17-26(19-36(18-24)46(44,45)30-14-10-9-13-29(30)39(42)43)38-20-31(40)37(21-33(38,5)6)28-12-8-7-11-27(28)34/h7-14,22-26H,15-21H2,1-6H3,(H,35,41)/t24-,26+/m0/s1.
What are the key properties of (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide?
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 676.28 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 71531711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).