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

C25H26ClN5O2S — CID 129279033

IUPACtrans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
SMILESC[C@@]1(N)CCC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C25H26ClN5O2S/c1-25(27)13-7-8-17(14-25)29-24-28-15-21(26)23(30-24)20-16-31(22-12-6-5-11-19(20)22)34(32,33)18-9-3-2-4-10-18/h2-6,9-12,15-17H,7-8,13-14,27H2,1H3,(H,28,29,30)/t17-,25+/m0/s1
InChIKeyHDCFYZXSPXGBJW-SSOJOUAXSA-N
MW496.04 g/mol
LogP5.06
Rot. Bonds5

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

trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine (PubChem CID 129279033) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
PubChem CID129279033
Molecular FormulaC25H26ClN5O2S
Molecular Weight496.04 g/mol
Exact Mass495.15
IUPAC Nametrans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
SMILESC[C@@]1(N)CCC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C25H26ClN5O2S/c1-25(27)13-7-8-17(14-25)29-24-28-15-21(26)23(30-24)20-16-31(22-12-6-5-11-19(20)22)34(32,33)18-9-3-2-4-10-18/h2-6,9-12,15-17H,7-8,13-14,27H2,1H3,(H,28,29,30)/t17-,25+/m0/s1
InChIKeyHDCFYZXSPXGBJW-SSOJOUAXSA-N
XLogP5.06
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.04
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine?
The IUPAC name of trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine (CID 129279033) is trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine?
The canonical SMILES for trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine is C[C@@]1(N)CCC[C@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine?
The InChIKey is HDCFYZXSPXGBJW-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-25(27)13-7-8-17(14-25)29-24-28-15-21(26)23(30-24)20-16-31(22-12-6-5-11-19(20)22)34(32,33)18-9-3-2-4-10-18/h2-6,9-12,15-17H,7-8,13-14,27H2,1H3,(H,28,29,30)/t17-,25+/m0/s1.
What are the key properties of trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine?
trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine has a molecular weight of 496.04 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine is sourced from PubChem (CID 129279033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).