methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride

C21H28ClN3O4S — CID 146221567

IUPACmethyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N2C[C@@H](C)N[C@@H](C)C2)cc1.Cl
InChIInChI=1S/C21H27N3O4S.ClH/c1-16-13-23(14-17(2)22-16)29(26,27)24(20-7-5-4-6-8-20)15-18-9-11-19(12-10-18)21(25)28-3;/h4-12,16-17,22H,13-15H2,1-3H3;1H/t16-,17+;
InChIKeyXQWNBOKSAKNIJB-OKZTUQRJSA-N
MW453.99 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride

methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride (PubChem CID 146221567) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
PubChem CID146221567
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Namemethyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N2C[C@@H](C)N[C@@H](C)C2)cc1.Cl
InChIInChI=1S/C21H27N3O4S.ClH/c1-16-13-23(14-17(2)22-16)29(26,27)24(20-7-5-4-6-8-20)15-18-9-11-19(12-10-18)21(25)28-3;/h4-12,16-17,22H,13-15H2,1-3H3;1H/t16-,17+;
InChIKeyXQWNBOKSAKNIJB-OKZTUQRJSA-N
XLogP2.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride (CID 146221567) is methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride is COC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)N2C[C@@H](C)N[C@@H](C)C2)cc1.Cl.
What is the InChIKey of methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride?
The InChIKey is XQWNBOKSAKNIJB-OKZTUQRJSA-N. The full InChI is InChI=1S/C21H27N3O4S.ClH/c1-16-13-23(14-17(2)22-16)29(26,27)24(20-7-5-4-6-8-20)15-18-9-11-19(12-10-18)21(25)28-3;/h4-12,16-17,22H,13-15H2,1-3H3;1H/t16-,17+;.
What are the key properties of methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride?
methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride has a molecular weight of 453.99 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride is sourced from PubChem (CID 146221567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).