N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride

C32H30ClF6N3O4S2 — CID 24829209

IUPACN-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H29F6N3O4S2.ClH/c33-31(34,35)25-15-11-23(12-16-25)21-40(46(42,43)27-7-3-1-4-8-27)29-19-39-20-30(29)41(47(44,45)28-9-5-2-6-10-28)22-24-13-17-26(18-14-24)32(36,37)38;/h1-18,29-30,39H,19-22H2;1H/t29-,30-;/m0./s1
InChIKeyCLNCUDMCJTZDIK-PNHSAAKESA-N
MW734.18 g/mol
LogP6.57
Rot. Bonds10

About N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride

N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride (PubChem CID 24829209) has the molecular formula C32H30ClF6N3O4S2 and a molecular weight of 734.18 g/mol. Its IUPAC name is N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride
PubChem CID24829209
Molecular FormulaC32H30ClF6N3O4S2
Molecular Weight734.18 g/mol
Exact Mass733.13
IUPAC NameN-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H29F6N3O4S2.ClH/c33-31(34,35)25-15-11-23(12-16-25)21-40(46(42,43)27-7-3-1-4-8-27)29-19-39-20-30(29)41(47(44,45)28-9-5-2-6-10-28)22-24-13-17-26(18-14-24)32(36,37)38;/h1-18,29-30,39H,19-22H2;1H/t29-,30-;/m0./s1
InChIKeyCLNCUDMCJTZDIK-PNHSAAKESA-N
XLogP6.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.18
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride (CID 24829209) is N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride?
The InChIKey is CLNCUDMCJTZDIK-PNHSAAKESA-N. The full InChI is InChI=1S/C32H29F6N3O4S2.ClH/c33-31(34,35)25-15-11-23(12-16-25)21-40(46(42,43)27-7-3-1-4-8-27)29-19-39-20-30(29)41(47(44,45)28-9-5-2-6-10-28)22-24-13-17-26(18-14-24)32(36,37)38;/h1-18,29-30,39H,19-22H2;1H/t29-,30-;/m0./s1.
What are the key properties of N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride?
N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride has a molecular weight of 734.18 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[benzenesulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 24829209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).