N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine

C31H26Cl2N4O2S — CID 121471708

IUPACN-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine
SMILESO=S(=O)(c1ccccc1)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)C1
InChIInChI=1S/C31H26Cl2N4O2S/c32-24-11-6-21(7-12-24)31(22-8-13-25(33)14-9-22)23-10-15-29-28(18-23)30(19-34-36-29)35-26-16-17-37(20-26)40(38,39)27-4-2-1-3-5-27/h1-15,18-19,26,31H,16-17,20H2,(H,35,36)
InChIKeyHQIWAAVSUNLEAO-UHFFFAOYSA-N
MW589.55 g/mol
LogP6.99
Rot. Bonds7

About N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine

N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine (PubChem CID 121471708) has the molecular formula C31H26Cl2N4O2S and a molecular weight of 589.55 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine
PubChem CID121471708
Molecular FormulaC31H26Cl2N4O2S
Molecular Weight589.55 g/mol
Exact Mass588.12
IUPAC NameN-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine
SMILESO=S(=O)(c1ccccc1)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)C1
InChIInChI=1S/C31H26Cl2N4O2S/c32-24-11-6-21(7-12-24)31(22-8-13-25(33)14-9-22)23-10-15-29-28(18-23)30(19-34-36-29)35-26-16-17-37(20-26)40(38,39)27-4-2-1-3-5-27/h1-15,18-19,26,31H,16-17,20H2,(H,35,36)
InChIKeyHQIWAAVSUNLEAO-UHFFFAOYSA-N
XLogP6.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.55
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-[4-(4-methylpiperidin-1-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 156767722
N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164608868
N-[2-chloro-5-(4-chlorocinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164614795
N-[2-chloro-5-(4-piperidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164626558
6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
CID 121471774
N-[5-(4-anilinocinnolin-6-yl)-2-chloro-3-pyridinyl]benzenesulfonamide
CID 156767711
4-N-[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]-1-N-phenylcyclohexane-1,4-diamine
CID 162657050
N-[2-chloro-5-[4-[[(1R)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 164611212
N-[2-chloro-5-[4-[[(1S)-1-phenylethyl]amino]cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 164616953
N-[2-chloro-5-(4-piperazin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164620526
N-[2-chloro-5-(4-phenylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164621613
6-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]cinnolin-4-amine
CID 121471624

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine?
The IUPAC name of N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine (CID 121471708) is N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine.
What is the SMILES notation for N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine?
The canonical SMILES for N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine is O=S(=O)(c1ccccc1)N1CCC(Nc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)C1.
What is the InChIKey of N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine?
The InChIKey is HQIWAAVSUNLEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O2S/c32-24-11-6-21(7-12-24)31(22-8-13-25(33)14-9-22)23-10-15-29-28(18-23)30(19-34-36-29)35-26-16-17-37(20-26)40(38,39)27-4-2-1-3-5-27/h1-15,18-19,26,31H,16-17,20H2,(H,35,36).
What are the key properties of N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine?
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine has a molecular weight of 589.55 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-6-[bis(4-chlorophenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 121471708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).