N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide

C32H28ClN5O5S — CID 159555060

IUPACN-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide
SMILESO=C(NC1CCCC(Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H28ClN5O5S/c33-28-19-34-30(18-21-7-6-8-23(17-21)35-32(39)22-13-15-24(16-14-22)38(40)41)36-31(28)27-20-37(29-12-5-4-11-26(27)29)44(42,43)25-9-2-1-3-10-25/h1-5,9-16,19-21,23H,6-8,17-18H2,(H,35,39)
InChIKeyXPYLAQMTMSQGOI-UHFFFAOYSA-N
MW630.13 g/mol
LogP6.43
Rot. Bonds8

About N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide (PubChem CID 159555060) has the molecular formula C32H28ClN5O5S and a molecular weight of 630.13 g/mol. Its IUPAC name is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide
PubChem CID159555060
Molecular FormulaC32H28ClN5O5S
Molecular Weight630.13 g/mol
Exact Mass629.15
IUPAC NameN-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide
SMILESO=C(NC1CCCC(Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H28ClN5O5S/c33-28-19-34-30(18-21-7-6-8-23(17-21)35-32(39)22-13-15-24(16-14-22)38(40)41)36-31(28)27-20-37(29-12-5-4-11-26(27)29)44(42,43)25-9-2-1-3-10-25/h1-5,9-16,19-21,23H,6-8,17-18H2,(H,35,39)
InChIKeyXPYLAQMTMSQGOI-UHFFFAOYSA-N
XLogP6.43
TPSA137.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.13
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide (CID 159555060) is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide is O=C(NC1CCCC(Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide?
The InChIKey is XPYLAQMTMSQGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O5S/c33-28-19-34-30(18-21-7-6-8-23(17-21)35-32(39)22-13-15-24(16-14-22)38(40)41)36-31(28)27-20-37(29-12-5-4-11-26(27)29)44(42,43)25-9-2-1-3-10-25/h1-5,9-16,19-21,23H,6-8,17-18H2,(H,35,39).
What are the key properties of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide?
N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide has a molecular weight of 630.13 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]cyclohexyl]-4-nitrobenzamide is sourced from PubChem (CID 159555060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).