6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide

C21H25ClN4O4S — CID 23646134

IUPAC6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESC[C@@H](C(=O)N1CCNCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C21H25ClN4O4S/c1-14(20(27)25-10-7-23-8-11-25)26-9-6-19(21(26)28)24-31(29,30)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23-24H,6-11H2,1H3/t14-,19-/m0/s1
InChIKeyOXYRWTWFZSETPA-LIRRHRJNSA-N
MW464.98 g/mol
LogP1.19
Rot. Bonds5

About 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 23646134) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID23646134
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESC[C@@H](C(=O)N1CCNCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIInChI=1S/C21H25ClN4O4S/c1-14(20(27)25-10-7-23-8-11-25)26-9-6-19(21(26)28)24-31(29,30)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23-24H,6-11H2,1H3/t14-,19-/m0/s1
InChIKeyOXYRWTWFZSETPA-LIRRHRJNSA-N
XLogP1.19
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 23646134) is 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide is C[C@@H](C(=O)N1CCNCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is OXYRWTWFZSETPA-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-14(20(27)25-10-7-23-8-11-25)26-9-6-19(21(26)28)24-31(29,30)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23-24H,6-11H2,1H3/t14-,19-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 464.98 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-2-oxo-1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]pyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 23646134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).