4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide

C21H27ClN4O5S — CID 26451919

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27ClN4O5S/c1-15-4-5-17(22)12-20(15)25-10-8-24(9-11-25)19-7-6-18(13-21(19)26(27)28)32(29,30)23-16(2)14-31-3/h4-7,12-13,16,23H,8-11,14H2,1-3H3/t16-/m1/s1
InChIKeyVVQGINLWWBENBJ-MRXNPFEDSA-N
MW482.99 g/mol
LogP3.20
Rot. Bonds8

About 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 26451919) has the molecular formula C21H27ClN4O5S and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
PubChem CID26451919
Molecular FormulaC21H27ClN4O5S
Molecular Weight482.99 g/mol
Exact Mass482.14
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
SMILESCOC[C@@H](C)NS(=O)(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27ClN4O5S/c1-15-4-5-17(22)12-20(15)25-10-8-24(9-11-25)19-7-6-18(13-21(19)26(27)28)32(29,30)23-16(2)14-31-3/h4-7,12-13,16,23H,8-11,14H2,1-3H3/t16-/m1/s1
InChIKeyVVQGINLWWBENBJ-MRXNPFEDSA-N
XLogP3.20
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.20
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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Related Compounds

N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 9111962
4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9213087
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
4-[(2,4-dichlorophenyl)methylamino]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 41100734
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-(4-pyrrolidin-1-ylanilino)benzenesulfonamide
CID 26452884
N-butan-2-yl-4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 11837025
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
3-chloro-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 5184702
3-hydrazinyl-N-(1-methoxypropan-2-yl)-4-nitrobenzenesulfonamide
CID 82854516
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide (CID 26451919) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide is COC[C@@H](C)NS(=O)(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is VVQGINLWWBENBJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27ClN4O5S/c1-15-4-5-17(22)12-20(15)25-10-8-24(9-11-25)19-7-6-18(13-21(19)26(27)28)32(29,30)23-16(2)14-31-3/h4-7,12-13,16,23H,8-11,14H2,1-3H3/t16-/m1/s1.
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 482.99 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26451919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).