6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C27H27ClFN3O5S — CID 69058834

IUPAC6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESC[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(c2ccc(F)cc2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H27ClFN3O5S/c1-18(26(33)30-12-14-37-15-13-30)31-11-10-25(27(31)34)32(23-7-5-22(29)6-8-23)38(35,36)24-9-3-19-16-21(28)4-2-20(19)17-24/h2-9,16-18,25H,10-15H2,1H3/t18-,25-/m0/s1
InChIKeyLYTDYGIGGFYQEM-BVZFJXPGSA-N
MW560.05 g/mol
LogP3.68
Rot. Bonds6

About 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 69058834) has the molecular formula C27H27ClFN3O5S and a molecular weight of 560.05 g/mol. Its IUPAC name is 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID69058834
Molecular FormulaC27H27ClFN3O5S
Molecular Weight560.05 g/mol
Exact Mass559.13
IUPAC Name6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESC[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(c2ccc(F)cc2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C27H27ClFN3O5S/c1-18(26(33)30-12-14-37-15-13-30)31-11-10-25(27(31)34)32(23-7-5-22(29)6-8-23)38(35,36)24-9-3-19-16-21(28)4-2-20(19)17-24/h2-9,16-18,25H,10-15H2,1H3/t18-,25-/m0/s1
InChIKeyLYTDYGIGGFYQEM-BVZFJXPGSA-N
XLogP3.68
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 69058834) is 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(c2ccc(F)cc2)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is LYTDYGIGGFYQEM-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H27ClFN3O5S/c1-18(26(33)30-12-14-37-15-13-30)31-11-10-25(27(31)34)32(23-7-5-22(29)6-8-23)38(35,36)24-9-3-19-16-21(28)4-2-20(19)17-24/h2-9,16-18,25H,10-15H2,1H3/t18-,25-/m0/s1.
What are the key properties of 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 560.05 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-fluorophenyl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 69058834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).