[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate

C35H31NO5S — CID 174294145

IUPAC[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)C(COS(C)(=O)=O)C=c2ccccc2=4)cc1
InChIInChI=1S/C35H31NO5S/c1-22-8-3-5-10-27(22)35(38)36-26-16-14-23(15-17-26)34(37)32-13-7-12-30-29(32)18-19-31-28-11-6-4-9-24(28)20-25(33(30)31)21-41-42(2,39)40/h3-6,8-11,14-20,25H,7,12-13,21H2,1-2H3,(H,36,38)
InChIKeyMQGZTWATQAHAKQ-UHFFFAOYSA-N
MW577.70 g/mol
LogP4.76
Rot. Bonds7

About [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate

[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate (PubChem CID 174294145) has the molecular formula C35H31NO5S and a molecular weight of 577.70 g/mol. Its IUPAC name is [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate
PubChem CID174294145
Molecular FormulaC35H31NO5S
Molecular Weight577.70 g/mol
Exact Mass577.19
IUPAC Name[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)C(COS(C)(=O)=O)C=c2ccccc2=4)cc1
InChIInChI=1S/C35H31NO5S/c1-22-8-3-5-10-27(22)35(38)36-26-16-14-23(15-17-26)34(37)32-13-7-12-30-29(32)18-19-31-28-11-6-4-9-24(28)20-25(33(30)31)21-41-42(2,39)40/h3-6,8-11,14-20,25H,7,12-13,21H2,1-2H3,(H,36,38)
InChIKeyMQGZTWATQAHAKQ-UHFFFAOYSA-N
XLogP4.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate with MolForge

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Related Compounds

ethyl 2-[methyl-[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]amino]acetate
CID 174294144
N-[4-[5-[benzoyl(methyl)amino]-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]-2-methylbenzamide
CID 174298810
2-(dimethylamino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174298809
2-chloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]-3-methylphenyl]benzamide
CID 174410310
2-(2-chloroanilino)-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]acetamide
CID 174293277
2-[2-[[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]carbamoyl]phenoxy]acetic acid
CID 174294905
3,5-dimethoxy-N-[4-(2,3,4,5-tetrahydrochrysene-1-carbonyl)phenyl]benzamide
CID 174412438
2-chloro-N-[3-chloro-4-[5-(dimethylamino)-7-hydroxy-2,3,4,5-tetrahydrochrysene-1-carbonyl]phenyl]benzamide
CID 174324486
1,5-benzothiazepine;2-methyl-N-[4-(2,3,4,5-tetrahydrochrysene-5-carbonyl)phenyl]benzamide
CID 174284057
2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174303208
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
2-methyl-N-[4-(propan-2-ylamino)phenyl]benzamide
CID 112979818

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate?
The IUPAC name of [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate (CID 174294145) is [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate.
What is the SMILES notation for [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate?
The canonical SMILES for [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate is Cc1ccccc1C(=O)Nc1ccc(C(=O)C2=c3ccc4c(c3CCC2)C(COS(C)(=O)=O)C=c2ccccc2=4)cc1.
What is the InChIKey of [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate?
The InChIKey is MQGZTWATQAHAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO5S/c1-22-8-3-5-10-27(22)35(38)36-26-16-14-23(15-17-26)34(37)32-13-7-12-30-29(32)18-19-31-28-11-6-4-9-24(28)20-25(33(30)31)21-41-42(2,39)40/h3-6,8-11,14-20,25H,7,12-13,21H2,1-2H3,(H,36,38).
What are the key properties of [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate?
[1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate has a molecular weight of 577.70 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydrochrysen-5-yl]methyl methanesulfonate is sourced from PubChem (CID 174294145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).