cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine

C24H23Cl2N5O2S — CID 118034036

IUPACcis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCC[C@H](NCl)C3)ncc2Cl)c2ccccc21
InChIInChI=1S/C24H23Cl2N5O2S/c25-21-14-27-24(28-16-7-6-8-17(13-16)30-26)29-23(21)20-15-31(22-12-5-4-11-19(20)22)34(32,33)18-9-2-1-3-10-18/h1-5,9-12,14-17,30H,6-8,13H2,(H,27,28,29)/t16-,17+/m1/s1
InChIKeyPLEOXUVMWQKTBR-SJORKVTESA-N
MW516.45 g/mol
LogP5.46
Rot. Bonds6

About cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine

cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine (PubChem CID 118034036) has the molecular formula C24H23Cl2N5O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
PubChem CID118034036
Molecular FormulaC24H23Cl2N5O2S
Molecular Weight516.45 g/mol
Exact Mass515.09
IUPAC Namecis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCC[C@H](NCl)C3)ncc2Cl)c2ccccc21
InChIInChI=1S/C24H23Cl2N5O2S/c25-21-14-27-24(28-16-7-6-8-17(13-16)30-26)29-23(21)20-15-31(22-12-5-4-11-19(20)22)34(32,33)18-9-2-1-3-10-18/h1-5,9-12,14-17,30H,6-8,13H2,(H,27,28,29)/t16-,17+/m1/s1
InChIKeyPLEOXUVMWQKTBR-SJORKVTESA-N
XLogP5.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine (CID 118034036) is cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine is O=S(=O)(c1ccccc1)n1cc(-c2nc(N[C@@H]3CCC[C@H](NCl)C3)ncc2Cl)c2ccccc21.
What is the InChIKey of cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine?
The InChIKey is PLEOXUVMWQKTBR-SJORKVTESA-N. The full InChI is InChI=1S/C24H23Cl2N5O2S/c25-21-14-27-24(28-16-7-6-8-17(13-16)30-26)29-23(21)20-15-31(22-12-5-4-11-19(20)22)34(32,33)18-9-2-1-3-10-18/h1-5,9-12,14-17,30H,6-8,13H2,(H,27,28,29)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine?
cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine has a molecular weight of 516.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine is sourced from PubChem (CID 118034036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).