N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide

C26H37N5O4S2 — CID 155693736

IUPACN-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(Cc2ncc[nH]2)ccc1-c1cnc(C2CCC(NC(OC)OC(C)C)CC2)s1
InChIInChI=1S/C26H37N5O4S2/c1-5-30-37(32,33)23-14-18(15-24-27-12-13-28-24)6-11-21(23)22-16-29-25(36-22)19-7-9-20(10-8-19)31-26(34-4)35-17(2)3/h6,11-14,16-17,19-20,26,30-31H,5,7-10,15H2,1-4H3,(H,27,28)
InChIKeyXILFGJXVDPKGID-UHFFFAOYSA-N
MW547.75 g/mol
LogP4.39
Rot. Bonds12

About N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide

N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 155693736) has the molecular formula C26H37N5O4S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID155693736
Molecular FormulaC26H37N5O4S2
Molecular Weight547.75 g/mol
Exact Mass547.23
IUPAC NameN-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(Cc2ncc[nH]2)ccc1-c1cnc(C2CCC(NC(OC)OC(C)C)CC2)s1
InChIInChI=1S/C26H37N5O4S2/c1-5-30-37(32,33)23-14-18(15-24-27-12-13-28-24)6-11-21(23)22-16-29-25(36-22)19-7-9-20(10-8-19)31-26(34-4)35-17(2)3/h6,11-14,16-17,19-20,26,30-31H,5,7-10,15H2,1-4H3,(H,27,28)
InChIKeyXILFGJXVDPKGID-UHFFFAOYSA-N
XLogP4.39
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.75
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide (CID 155693736) is N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide is CCNS(=O)(=O)c1cc(Cc2ncc[nH]2)ccc1-c1cnc(C2CCC(NC(OC)OC(C)C)CC2)s1.
What is the InChIKey of N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is XILFGJXVDPKGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S2/c1-5-30-37(32,33)23-14-18(15-24-27-12-13-28-24)6-11-21(23)22-16-29-25(36-22)19-7-9-20(10-8-19)31-26(34-4)35-17(2)3/h6,11-14,16-17,19-20,26,30-31H,5,7-10,15H2,1-4H3,(H,27,28).
What are the key properties of N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide?
N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 547.75 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[methoxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 155693736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).