(2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide

C28H33ClN2O5S — CID 118337803

IUPAC(2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide
SMILESC=C1/C=C\C=C/C[C@H](NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNS(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1
InChIInChI=1S/C28H33ClN2O5S/c1-20-8-4-2-7-11-26(27(33)16-20)31-28(34)22(17-21-9-5-3-6-10-21)18-24(32)19-30-37(35,36)25-14-12-23(29)13-15-25/h2-10,12-15,22,24,26-27,30,32-33H,1,11,16-19H2,(H,31,34)/b7-2-,8-4-/t22-,24+,26+,27-/m1/s1
InChIKeyHRQDKUZFSCYMNS-LFGPEOKOSA-N
MW545.10 g/mol
LogP3.54
Rot. Bonds10

About (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide

(2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide (PubChem CID 118337803) has the molecular formula C28H33ClN2O5S and a molecular weight of 545.10 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide
PubChem CID118337803
Molecular FormulaC28H33ClN2O5S
Molecular Weight545.10 g/mol
Exact Mass544.18
IUPAC Name(2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide
SMILESC=C1/C=C\C=C/C[C@H](NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNS(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1
InChIInChI=1S/C28H33ClN2O5S/c1-20-8-4-2-7-11-26(27(33)16-20)31-28(34)22(17-21-9-5-3-6-10-21)18-24(32)19-30-37(35,36)25-14-12-23(29)13-15-25/h2-10,12-15,22,24,26-27,30,32-33H,1,11,16-19H2,(H,31,34)/b7-2-,8-4-/t22-,24+,26+,27-/m1/s1
InChIKeyHRQDKUZFSCYMNS-LFGPEOKOSA-N
XLogP3.54
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide (CID 118337803) is (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide is C=C1/C=C\C=C/C[C@H](NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNS(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1.
What is the InChIKey of (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide?
The InChIKey is HRQDKUZFSCYMNS-LFGPEOKOSA-N. The full InChI is InChI=1S/C28H33ClN2O5S/c1-20-8-4-2-7-11-26(27(33)16-20)31-28(34)22(17-21-9-5-3-6-10-21)18-24(32)19-30-37(35,36)25-14-12-23(29)13-15-25/h2-10,12-15,22,24,26-27,30,32-33H,1,11,16-19H2,(H,31,34)/b7-2-,8-4-/t22-,24+,26+,27-/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide?
(2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide has a molecular weight of 545.10 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-5-[(4-chlorophenyl)sulfonylamino]-4-hydroxy-N-[(1S,3Z,5Z,9R)-9-hydroxy-7-methylidenecyclonona-3,5-dien-1-yl]pentanamide is sourced from PubChem (CID 118337803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).