N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane

C32H36ClN3O4S — CID 142048383

IUPACN-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane
SMILESCC.CS(=O)(=O)Nc1cc(C(O)CN(CCOc2ccc3c(c2)[nH]c2ccccc23)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C30H30ClN3O4S.C2H6/c1-39(36,37)33-29-17-22(11-14-26(29)31)30(35)20-34(19-21-7-3-2-4-8-21)15-16-38-23-12-13-25-24-9-5-6-10-27(24)32-28(25)18-23;1-2/h2-14,17-18,30,32-33,35H,15-16,19-20H2,1H3;1-2H3
InChIKeyZMPJXSUPQXQTIB-UHFFFAOYSA-N
MW594.18 g/mol
LogP6.99
Rot. Bonds11

About N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane

N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane (PubChem CID 142048383) has the molecular formula C32H36ClN3O4S and a molecular weight of 594.18 g/mol. Its IUPAC name is N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane.

Molecular Properties

Compound NameN-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane
PubChem CID142048383
Molecular FormulaC32H36ClN3O4S
Molecular Weight594.18 g/mol
Exact Mass593.21
IUPAC NameN-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane
SMILESCC.CS(=O)(=O)Nc1cc(C(O)CN(CCOc2ccc3c(c2)[nH]c2ccccc23)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C30H30ClN3O4S.C2H6/c1-39(36,37)33-29-17-22(11-14-26(29)31)30(35)20-34(19-21-7-3-2-4-8-21)15-16-38-23-12-13-25-24-9-5-6-10-27(24)32-28(25)18-23;1-2/h2-14,17-18,30,32-33,35H,15-16,19-20H2,1H3;1-2H3
InChIKeyZMPJXSUPQXQTIB-UHFFFAOYSA-N
XLogP6.99
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.18
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane?
The IUPAC name of N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane (CID 142048383) is N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane.
What is the SMILES notation for N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane?
The canonical SMILES for N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane is CC.CS(=O)(=O)Nc1cc(C(O)CN(CCOc2ccc3c(c2)[nH]c2ccccc23)Cc2ccccc2)ccc1Cl.
What is the InChIKey of N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane?
The InChIKey is ZMPJXSUPQXQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O4S.C2H6/c1-39(36,37)33-29-17-22(11-14-26(29)31)30(35)20-34(19-21-7-3-2-4-8-21)15-16-38-23-12-13-25-24-9-5-6-10-27(24)32-28(25)18-23;1-2/h2-14,17-18,30,32-33,35H,15-16,19-20H2,1H3;1-2H3.
What are the key properties of N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane?
N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane has a molecular weight of 594.18 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane is sourced from PubChem (CID 142048383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).