1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine

C27H29F3N4O4S — CID 175109812

IUPAC1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCN(c2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2O)S(=O)O)CC1
InChIInChI=1S/C27H29F3N4O4S/c1-32-12-14-33(15-13-32)16-17-34(39(37)38)24-18-23(10-11-25(24)35)31-26(36)21-4-2-19(3-5-21)20-6-8-22(9-7-20)27(28,29)30/h2-11,18,35H,12-17H2,1H3,(H,31,36)(H,37,38)
InChIKeyVZLAIBBQQNVIIP-UHFFFAOYSA-N
MW562.61 g/mol
LogP4.52
Rot. Bonds8

About 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine

1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine (PubChem CID 175109812) has the molecular formula C27H29F3N4O4S and a molecular weight of 562.61 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine
PubChem CID175109812
Molecular FormulaC27H29F3N4O4S
Molecular Weight562.61 g/mol
Exact Mass562.19
IUPAC Name1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCN(c2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2O)S(=O)O)CC1
InChIInChI=1S/C27H29F3N4O4S/c1-32-12-14-33(15-13-32)16-17-34(39(37)38)24-18-23(10-11-25(24)35)31-26(36)21-4-2-19(3-5-21)20-6-8-22(9-7-20)27(28,29)30/h2-11,18,35H,12-17H2,1H3,(H,31,36)(H,37,38)
InChIKeyVZLAIBBQQNVIIP-UHFFFAOYSA-N
XLogP4.52
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175391211
2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175113294
1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175109820
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
N-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 25298907
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 86897509
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine (CID 175109812) is 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine is CN1CCN(CCN(c2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2O)S(=O)O)CC1.
What is the InChIKey of 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine?
The InChIKey is VZLAIBBQQNVIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4S/c1-32-12-14-33(15-13-32)16-17-34(39(37)38)24-18-23(10-11-25(24)35)31-26(36)21-4-2-19(3-5-21)20-6-8-22(9-7-20)27(28,29)30/h2-11,18,35H,12-17H2,1H3,(H,31,36)(H,37,38).
What are the key properties of 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine?
1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine has a molecular weight of 562.61 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine is sourced from PubChem (CID 175109812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).