N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide

C22H24N2O6S2 — CID 3239122

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H24N2O6S2/c1-17-2-6-19(7-3-17)24(20-10-15-31(26,27)16-20)22(25)18-4-8-21(9-5-18)32(28,29)23-11-13-30-14-12-23/h2-10,15,20H,11-14,16H2,1H3
InChIKeyKYAKABFTXJUMNN-UHFFFAOYSA-N
MW476.58 g/mol
LogP1.97
Rot. Bonds5

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 3239122) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID3239122
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H24N2O6S2/c1-17-2-6-19(7-3-17)24(20-10-15-31(26,27)16-20)22(25)18-4-8-21(9-5-18)32(28,29)23-11-13-30-14-12-23/h2-10,15,20H,11-14,16H2,1H3
InChIKeyKYAKABFTXJUMNN-UHFFFAOYSA-N
XLogP1.97
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide (CID 3239122) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide is Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is KYAKABFTXJUMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-17-2-6-19(7-3-17)24(20-10-15-31(26,27)16-20)22(25)18-4-8-21(9-5-18)32(28,29)23-11-13-30-14-12-23/h2-10,15,20H,11-14,16H2,1H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 476.58 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 3239122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).