2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide

C28H31N3O5S — CID 87797898

IUPAC2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide
SMILESCOc1ccc(NC(=O)c2cc(C(C)C)cc(N=S(=O)=O)c2NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-17(2)19-15-23(27(33)29-21-11-13-22(36-6)14-12-21)25(24(16-19)31-37(34)35)30-26(32)18-7-9-20(10-8-18)28(3,4)5/h7-17H,1-6H3,(H,29,33)(H,30,32)
InChIKeyDOMNAOWHSBJOLG-UHFFFAOYSA-N
MW521.64 g/mol
LogP6.31
Rot. Bonds7

About 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide

2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide (PubChem CID 87797898) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide
PubChem CID87797898
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide
SMILESCOc1ccc(NC(=O)c2cc(C(C)C)cc(N=S(=O)=O)c2NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-17(2)19-15-23(27(33)29-21-11-13-22(36-6)14-12-21)25(24(16-19)31-37(34)35)30-26(32)18-7-9-20(10-8-18)28(3,4)5/h7-17H,1-6H3,(H,29,33)(H,30,32)
InChIKeyDOMNAOWHSBJOLG-UHFFFAOYSA-N
XLogP6.31
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenoxy)-N-(4-propan-2-ylphenyl)benzamide
CID 16651154
4-acetamido-2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 11798169
5-amino-2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 10645629
1-N,3-N-bis(4-tert-butylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 71761515
4-N-tert-butyl-1-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 48845743
4-hydrazinyl-N-(4-methoxyphenyl)benzamide
CID 62237684
4-methoxy-N-[4-[1-(methylamino)ethyl]phenyl]benzamide
CID 43507626
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
N-(4-methoxyphenyl)-4-methylsulfinylbenzamide
CID 51191498
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
N-(4-methoxyphenyl)-4-[[2-oxo-2-(3-propan-2-ylanilino)ethyl]amino]benzamide
CID 30538923

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide (CID 87797898) is 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide is COc1ccc(NC(=O)c2cc(C(C)C)cc(N=S(=O)=O)c2NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide?
The InChIKey is DOMNAOWHSBJOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-17(2)19-15-23(27(33)29-21-11-13-22(36-6)14-12-21)25(24(16-19)31-37(34)35)30-26(32)18-7-9-20(10-8-18)28(3,4)5/h7-17H,1-6H3,(H,29,33)(H,30,32).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide?
2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide has a molecular weight of 521.64 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-N-(4-methoxyphenyl)-5-propan-2-yl-3-(sulfonylamino)benzamide is sourced from PubChem (CID 87797898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).