N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide

C27H20N4O4S2 — CID 73296703

IUPACN-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(-c6cnco6)cc5)c4)s3)ccc2C1=O
InChIInChI=1S/C27H20N4O4S2/c1-31-15-20-10-18(4-7-23(20)27(31)32)25-8-9-26(36-25)19-11-21(13-28-12-19)30-37(33,34)22-5-2-17(3-6-22)24-14-29-16-35-24/h2-14,16,30H,15H2,1H3
InChIKeyMXVWPRVNVCRAJU-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.52
Rot. Bonds6

About N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide

N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 73296703) has the molecular formula C27H20N4O4S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
PubChem CID73296703
Molecular FormulaC27H20N4O4S2
Molecular Weight528.62 g/mol
Exact Mass528.09
IUPAC NameN-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(-c6cnco6)cc5)c4)s3)ccc2C1=O
InChIInChI=1S/C27H20N4O4S2/c1-31-15-20-10-18(4-7-23(20)27(31)32)25-8-9-26(36-25)19-11-21(13-28-12-19)30-37(33,34)22-5-2-17(3-6-22)24-14-29-16-35-24/h2-14,16,30H,15H2,1H3
InChIKeyMXVWPRVNVCRAJU-UHFFFAOYSA-N
XLogP5.52
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (CID 73296703) is N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(-c6cnco6)cc5)c4)s3)ccc2C1=O.
What is the InChIKey of N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is MXVWPRVNVCRAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S2/c1-31-15-20-10-18(4-7-23(20)27(31)32)25-8-9-26(36-25)19-11-21(13-28-12-19)30-37(33,34)22-5-2-17(3-6-22)24-14-29-16-35-24/h2-14,16,30H,15H2,1H3.
What are the key properties of N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 528.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 73296703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).