N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

C28H27ClN4O5S — CID 90036770

IUPACN-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1COc2ccccc2N(Cc2c(Cl)n(S(=O)(=O)c3ccccc3)c3ccccc23)C1=O
InChIInChI=1S/C28H27ClN4O5S/c1-18(30-2)27(34)31-22-17-38-25-15-9-8-14-24(25)32(28(22)35)16-21-20-12-6-7-13-23(20)33(26(21)29)39(36,37)19-10-4-3-5-11-19/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34)
InChIKeyOWLACGCWCXSYAA-UHFFFAOYSA-N
MW567.07 g/mol
LogP3.55
Rot. Bonds7

About N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90036770) has the molecular formula C28H27ClN4O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90036770
Molecular FormulaC28H27ClN4O5S
Molecular Weight567.07 g/mol
Exact Mass566.14
IUPAC NameN-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1COc2ccccc2N(Cc2c(Cl)n(S(=O)(=O)c3ccccc3)c3ccccc23)C1=O
InChIInChI=1S/C28H27ClN4O5S/c1-18(30-2)27(34)31-22-17-38-25-15-9-8-14-24(25)32(28(22)35)16-21-20-12-6-7-13-23(20)33(26(21)29)39(36,37)19-10-4-3-5-11-19/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34)
InChIKeyOWLACGCWCXSYAA-UHFFFAOYSA-N
XLogP3.55
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 90036770) is N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1COc2ccccc2N(Cc2c(Cl)n(S(=O)(=O)c3ccccc3)c3ccccc23)C1=O.
What is the InChIKey of N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is OWLACGCWCXSYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5S/c1-18(30-2)27(34)31-22-17-38-25-15-9-8-14-24(25)32(28(22)35)16-21-20-12-6-7-13-23(20)33(26(21)29)39(36,37)19-10-4-3-5-11-19/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34).
What are the key properties of N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 567.07 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90036770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).