7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C30H35N3O5S — CID 91470848

IUPAC7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCS(=O)(=O)NC(=O)CC1CCC(C2C=CC(c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)=CC2)CC1
InChIInChI=1S/C30H35N3O5S/c1-39(36,37)32-29(34)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(20-25)38-18-17-33(27)30(35)31-26-5-3-2-4-6-26/h2-6,11,13-16,20-23H,7-10,12,17-19H2,1H3,(H,31,35)(H,32,34)
InChIKeyWIKWFIMLUMIVIG-UHFFFAOYSA-N
MW549.69 g/mol
LogP5.35
Rot. Bonds6

About 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 91470848) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID91470848
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC Name7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCS(=O)(=O)NC(=O)CC1CCC(C2C=CC(c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)=CC2)CC1
InChIInChI=1S/C30H35N3O5S/c1-39(36,37)32-29(34)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(20-25)38-18-17-33(27)30(35)31-26-5-3-2-4-6-26/h2-6,11,13-16,20-23H,7-10,12,17-19H2,1H3,(H,31,35)(H,32,34)
InChIKeyWIKWFIMLUMIVIG-UHFFFAOYSA-N
XLogP5.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 91470848) is 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CS(=O)(=O)NC(=O)CC1CCC(C2C=CC(c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)=CC2)CC1.
What is the InChIKey of 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is WIKWFIMLUMIVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-39(36,37)32-29(34)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(20-25)38-18-17-33(27)30(35)31-26-5-3-2-4-6-26/h2-6,11,13-16,20-23H,7-10,12,17-19H2,1H3,(H,31,35)(H,32,34).
What are the key properties of 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 549.69 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[2-(methanesulfonamido)-2-oxoethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 91470848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).