[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid

C29H32ClN5O4S — CID 129279064

IUPAC[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1
InChIInChI=1S/C29H32ClN5O4S/c1-29(2,3)35(28(36)37)20-15-13-19(14-16-20)32-27-31-17-24(30)26(33-27)23-18-34(25-12-8-7-11-22(23)25)40(38,39)21-9-5-4-6-10-21/h4-12,17-20H,13-16H2,1-3H3,(H,36,37)(H,31,32,33)
InChIKeyDDJUCGUOKQIPSL-UHFFFAOYSA-N
MW582.13 g/mol
LogP6.49
Rot. Bonds6

About [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid

[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid (PubChem CID 129279064) has the molecular formula C29H32ClN5O4S and a molecular weight of 582.13 g/mol. Its IUPAC name is [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
PubChem CID129279064
Molecular FormulaC29H32ClN5O4S
Molecular Weight582.13 g/mol
Exact Mass581.19
IUPAC Name[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1
InChIInChI=1S/C29H32ClN5O4S/c1-29(2,3)35(28(36)37)20-15-13-19(14-16-20)32-27-31-17-24(30)26(33-27)23-18-34(25-12-8-7-11-22(23)25)40(38,39)21-9-5-4-6-10-21/h4-12,17-20H,13-16H2,1-3H3,(H,36,37)(H,31,32,33)
InChIKeyDDJUCGUOKQIPSL-UHFFFAOYSA-N
XLogP6.49
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.13
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid (CID 129279064) is [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CCC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CC1.
What is the InChIKey of [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is DDJUCGUOKQIPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4S/c1-29(2,3)35(28(36)37)20-15-13-19(14-16-20)32-27-31-17-24(30)26(33-27)23-18-34(25-12-8-7-11-22(23)25)40(38,39)21-9-5-4-6-10-21/h4-12,17-20H,13-16H2,1-3H3,(H,36,37)(H,31,32,33).
What are the key properties of [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 582.13 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 129279064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).