N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide

C28H33ClN4O6S2 — CID 66911144

IUPACN-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCCCCC1
InChIInChI=1S/C28H33ClN4O6S2/c1-2-20-22(33-14-15-38-18-27(33)34)8-7-9-25(20)41(36,37)31-21(28(35)32-12-5-3-4-6-13-32)16-19-17-23(39-30-19)24-10-11-26(29)40-24/h7-11,17,21,31H,2-6,12-16,18H2,1H3/t21-/m0/s1
InChIKeyKJMWQBGMGVKNTL-NRFANRHFSA-N
MW621.18 g/mol
LogP4.27
Rot. Bonds9

About N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide

N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide (PubChem CID 66911144) has the molecular formula C28H33ClN4O6S2 and a molecular weight of 621.18 g/mol. Its IUPAC name is N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide
PubChem CID66911144
Molecular FormulaC28H33ClN4O6S2
Molecular Weight621.18 g/mol
Exact Mass620.15
IUPAC NameN-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCCCCC1
InChIInChI=1S/C28H33ClN4O6S2/c1-2-20-22(33-14-15-38-18-27(33)34)8-7-9-25(20)41(36,37)31-21(28(35)32-12-5-3-4-6-13-32)16-19-17-23(39-30-19)24-10-11-26(29)40-24/h7-11,17,21,31H,2-6,12-16,18H2,1H3/t21-/m0/s1
InChIKeyKJMWQBGMGVKNTL-NRFANRHFSA-N
XLogP4.27
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.18
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide (CID 66911144) is N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCCCCC1.
What is the InChIKey of N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide?
The InChIKey is KJMWQBGMGVKNTL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33ClN4O6S2/c1-2-20-22(33-14-15-38-18-27(33)34)8-7-9-25(20)41(36,37)31-21(28(35)32-12-5-3-4-6-13-32)16-19-17-23(39-30-19)24-10-11-26(29)40-24/h7-11,17,21,31H,2-6,12-16,18H2,1H3/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide?
N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide has a molecular weight of 621.18 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azepan-1-yl)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide is sourced from PubChem (CID 66911144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).