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

C30H30Cl3N3O4S2 — CID 24829211

IUPACN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C30H29Cl2N3O4S2.ClH/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;1H/t27-,28-;/m0./s1
InChIKeyLQNMQACSYBBYOB-DHBRAOIWSA-N
MW667.08 g/mol
LogP5.84
Rot. Bonds10

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

N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride (PubChem CID 24829211) has the molecular formula C30H30Cl3N3O4S2 and a molecular weight of 667.08 g/mol. Its IUPAC name is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride
PubChem CID24829211
Molecular FormulaC30H30Cl3N3O4S2
Molecular Weight667.08 g/mol
Exact Mass665.07
IUPAC NameN-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C30H29Cl2N3O4S2.ClH/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;1H/t27-,28-;/m0./s1
InChIKeyLQNMQACSYBBYOB-DHBRAOIWSA-N
XLogP5.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.08
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride (CID 24829211) is N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride is Cl.O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride?
The InChIKey is LQNMQACSYBBYOB-DHBRAOIWSA-N. The full InChI is InChI=1S/C30H29Cl2N3O4S2.ClH/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;1H/t27-,28-;/m0./s1.
What are the key properties of N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride?
N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride has a molecular weight of 667.08 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S,4S)-4-[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidin-3-yl]-2-chlorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 24829211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).