N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide

C21H23BrCl2N2O4S2 — CID 57224007

IUPACN-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1C[C@@H](C=CCCCBr)N(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23BrCl2N2O4S2/c22-13-3-1-2-4-19-14-18(25-31(27,28)20-9-5-16(23)6-10-20)15-26(19)32(29,30)21-11-7-17(24)8-12-21/h2,4-12,18-19,25H,1,3,13-15H2/t18-,19-/m1/s1
InChIKeyMMGACIUXFHUHHS-RTBURBONSA-N
MW582.37 g/mol
LogP4.83
Rot. Bonds9

About N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide

N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide (PubChem CID 57224007) has the molecular formula C21H23BrCl2N2O4S2 and a molecular weight of 582.37 g/mol. Its IUPAC name is N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide
PubChem CID57224007
Molecular FormulaC21H23BrCl2N2O4S2
Molecular Weight582.37 g/mol
Exact Mass579.97
IUPAC NameN-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1C[C@@H](C=CCCCBr)N(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23BrCl2N2O4S2/c22-13-3-1-2-4-19-14-18(25-31(27,28)20-9-5-16(23)6-10-20)15-26(19)32(29,30)21-11-7-17(24)8-12-21/h2,4-12,18-19,25H,1,3,13-15H2/t18-,19-/m1/s1
InChIKeyMMGACIUXFHUHHS-RTBURBONSA-N
XLogP4.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.37
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-6-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-methylphenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 67864093
ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate
CID 67863392
(Z)-6-[(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670420
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670384
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57214613
(Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(3-phenylpropyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 15670432
(Z)-6-[(2S,4R)-1-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]hex-5-enoic acid
CID 15670474
6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(furan-2-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 57011373
methyl 6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]hex-5-enoate
CID 57205892
(Z)-6-[(2R,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid
CID 90815210
methyl (Z)-7-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hept-6-enoate
CID 15670456
(Z)-6-[4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride
CID 86751375

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide (CID 57224007) is N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide is O=S(=O)(N[C@@H]1C[C@@H](C=CCCCBr)N(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide?
The InChIKey is MMGACIUXFHUHHS-RTBURBONSA-N. The full InChI is InChI=1S/C21H23BrCl2N2O4S2/c22-13-3-1-2-4-19-14-18(25-31(27,28)20-9-5-16(23)6-10-20)15-26(19)32(29,30)21-11-7-17(24)8-12-21/h2,4-12,18-19,25H,1,3,13-15H2/t18-,19-/m1/s1.
What are the key properties of N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide?
N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide has a molecular weight of 582.37 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(5-bromopent-1-enyl)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 57224007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).