3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide

About 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide

3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 123920383) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name	3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID	123920383
Molecular Formula	C29H31ClN4O4S
Molecular Weight	567.11 g/mol
Exact Mass	566.18
IUPAC Name	3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILES	CN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(S(=O)(=O)NC4CCOCC4)cc32)cc1Cl
InChI	InChI=1S/C29H31ClN4O4S/c1-34(2)18-20-8-9-22(16-25(20)30)31-28(19-6-4-3-5-7-19)27-24-17-23(10-11-26(24)32-29(27)35)39(36,37)33-21-12-14-38-15-13-21/h3-11,16-17,21,27,33H,12-15,18H2,1-2H3,(H,32,35)/b31-28+
InChIKey	OYKWDTJVOROPNT-CCFHIKDMSA-N
XLogP	4.72
TPSA	100.10 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide?

The IUPAC name of 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 123920383) is 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide.

What is the SMILES notation for 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide?

The canonical SMILES for 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide is CN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(S(=O)(=O)NC4CCOCC4)cc32)cc1Cl.

What is the InChIKey of 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide?

The InChIKey is OYKWDTJVOROPNT-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-34(2)18-20-8-9-22(16-25(20)30)31-28(19-6-4-3-5-7-19)27-24-17-23(10-11-26(24)32-29(27)35)39(36,37)33-21-12-14-38-15-13-21/h3-11,16-17,21,27,33H,12-15,18H2,1-2H3,(H,32,35)/b31-28+.

What are the key properties of 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide?

3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 567.11 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[3-chloro-4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-(oxan-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 123920383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).