[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid

C25H34N2O4S — CID 174536799

IUPAC[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid
SMILESCc1cc([C@@H](C)NC(=O)C2CC2(CO)c2ccc(C(C)(C)C)cc2)ccc1NCS(=O)O
InChIInChI=1S/C25H34N2O4S/c1-16-12-18(6-11-22(16)26-15-32(30)31)17(2)27-23(29)21-13-25(21,14-28)20-9-7-19(8-10-20)24(3,4)5/h6-12,17,21,26,28H,13-15H2,1-5H3,(H,27,29)(H,30,31)/t17-,21?,25?/m1/s1
InChIKeyQRQFTUYXSRXEMB-XCRXIZDUSA-N
MW458.62 g/mol
LogP4.01
Rot. Bonds8

About [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid

[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid (PubChem CID 174536799) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid.

Molecular Properties

Compound Name[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid
PubChem CID174536799
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid
SMILESCc1cc([C@@H](C)NC(=O)C2CC2(CO)c2ccc(C(C)(C)C)cc2)ccc1NCS(=O)O
InChIInChI=1S/C25H34N2O4S/c1-16-12-18(6-11-22(16)26-15-32(30)31)17(2)27-23(29)21-13-25(21,14-28)20-9-7-19(8-10-20)24(3,4)5/h6-12,17,21,26,28H,13-15H2,1-5H3,(H,27,29)(H,30,31)/t17-,21?,25?/m1/s1
InChIKeyQRQFTUYXSRXEMB-XCRXIZDUSA-N
XLogP4.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-[1-ethyl-2-[1-[3-methyl-4-(sulfinoamino)phenyl]ethylcarbamoyl]cyclopropyl]pyridine
CID 77250833
(1R)-2-(4-tert-butyl-3,5-difluorophenyl)-N-[1-[4-(methanesulfonamido)-3-methylphenyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 11854133
N-[(1R)-1-[4-(ethoxyamino)-3-methylphenyl]ethyl]-2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxamide
CID 143348407
(1R)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 44816706
2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 107903587
N-[1-(4-tert-butylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47161890
2,2-dichloro-N-(1-naphthalen-2-ylethyl)cyclopropane-1-carboxamide
CID 78776325
(1S)-2,2-dichloro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058748
2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119180730
4-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672658
N-[1-(4-tert-butylphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 133230614
ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium
CID 143348406

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid?
The IUPAC name of [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid (CID 174536799) is [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid.
What is the SMILES notation for [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid?
The canonical SMILES for [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid is Cc1cc([C@@H](C)NC(=O)C2CC2(CO)c2ccc(C(C)(C)C)cc2)ccc1NCS(=O)O.
What is the InChIKey of [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid?
The InChIKey is QRQFTUYXSRXEMB-XCRXIZDUSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-16-12-18(6-11-22(16)26-15-32(30)31)17(2)27-23(29)21-13-25(21,14-28)20-9-7-19(8-10-20)24(3,4)5/h6-12,17,21,26,28H,13-15H2,1-5H3,(H,27,29)(H,30,31)/t17-,21?,25?/m1/s1.
What are the key properties of [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid?
[4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid has a molecular weight of 458.62 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[[2-(4-tert-butylphenyl)-2-(hydroxymethyl)cyclopropanecarbonyl]amino]ethyl]-2-methylanilino]methanesulfinic acid is sourced from PubChem (CID 174536799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).