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

C28H27ClN4O5S — CID 73055427

IUPAC(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(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)/t18-,22-/m0/s1
InChIKeyOWLACGCWCXSYAA-AVRDEDQJSA-N
MW567.07 g/mol
LogP3.55
Rot. Bonds7

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

(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73055427) has the molecular formula C28H27ClN4O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73055427
Molecular FormulaC28H27ClN4O5S
Molecular Weight567.07 g/mol
Exact Mass566.14
IUPAC Name(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(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)/t18-,22-/m0/s1
InChIKeyOWLACGCWCXSYAA-AVRDEDQJSA-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

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

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(9-ethylcarbazol-3-yl)acetamide
CID 125640699
(S)-N-((S)-5-((2-Chloro-1-(2-cyanophenyl)-1H-indol-3-yl)methyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-2-(methylamino)propanamide
CID 73055137
(2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90037779
N-(4-chlorophenyl)-2-[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]indol-1-yl]acetamide
CID 72205495
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(9H-carbazol-1-yl)acetamide
CID 145949239
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(9-methylcarbazol-3-yl)acetamide
CID 145951506
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(9H-carbazol-3-yl)acetamide
CID 145956578
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(9-methylcarbazol-1-yl)acetamide
CID 145957209
US10206931, Example 144
CID 121278086
2-[3-[2-[(4-butoxyphenyl)sulfonylamino]ethyl]indol-1-yl]-N-(4-chlorophenyl)acetamide
CID 72205680
N-(2-Ethoxyphenyl)-2-(N-methyl2,3,4,9-tetrahydro-1H-carbazole-6-sulfonamido)acetamide
CID 20910036
N~1~-(2-methoxyphenyl)-N~2~-methyl-N~2~-(2,3,4,9-tetrahydro-1H-carbazol-6-ylsulfonyl)glycinamide
CID 20910042

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-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 (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 73055427) is (2S)-N-[(3S)-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 (2S)-N-[(3S)-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 (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(Cl)n(S(=O)(=O)c3ccccc3)c3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-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-AVRDEDQJSA-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)/t18-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-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 (2S)-N-[(3S)-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 73055427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).