N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide

C30H30Cl2N3O4S2+ — CID 44629533

IUPACN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/p+1/t27-,28-/m0/s1
InChIKeyLCDFLCDWPLFFSC-NSOVKSMOSA-O
MW631.63 g/mol
LogP4.39
Rot. Bonds10

About N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide

N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide (PubChem CID 44629533) has the molecular formula C30H30Cl2N3O4S2+ and a molecular weight of 631.63 g/mol. Its IUPAC name is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide
PubChem CID44629533
Molecular FormulaC30H30Cl2N3O4S2+
Molecular Weight631.63 g/mol
Exact Mass630.10
IUPAC NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/p+1/t27-,28-/m0/s1
InChIKeyLCDFLCDWPLFFSC-NSOVKSMOSA-O
XLogP4.39
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide (CID 44629533) is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide is O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1C[NH2+]C[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide?
The InChIKey is LCDFLCDWPLFFSC-NSOVKSMOSA-O. The full InChI is InChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/p+1/t27-,28-/m0/s1.
What are the key properties of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide?
N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide has a molecular weight of 631.63 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-1-ium-3-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 44629533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).