2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide

C32H41N3O6S — CID 11563369

IUPAC2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCCC1
InChIInChI=1S/C32H41N3O6S/c36-19-6-20-42(39,40)35-32(38)29-15-14-26(21-31(29)41-28-8-3-1-2-4-9-28)25-12-10-24(11-13-25)16-18-34-23-30(37)27-7-5-17-33-22-27/h5,7,10-15,17,21-22,28,30,34,36-37H,1-4,6,8-9,16,18-20,23H2,(H,35,38)/t30-/m0/s1
InChIKeyKNMGDJHWPKTAHL-PMERELPUSA-N
MW595.76 g/mol
LogP4.16
Rot. Bonds14

About 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide

2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (PubChem CID 11563369) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
PubChem CID11563369
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCCC1
InChIInChI=1S/C32H41N3O6S/c36-19-6-20-42(39,40)35-32(38)29-15-14-26(21-31(29)41-28-8-3-1-2-4-9-28)25-12-10-24(11-13-25)16-18-34-23-30(37)27-7-5-17-33-22-27/h5,7,10-15,17,21-22,28,30,34,36-37H,1-4,6,8-9,16,18-20,23H2,(H,35,38)/t30-/m0/s1
InChIKeyKNMGDJHWPKTAHL-PMERELPUSA-N
XLogP4.16
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The IUPAC name of 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (CID 11563369) is 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is O=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCCC1.
What is the InChIKey of 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The InChIKey is KNMGDJHWPKTAHL-PMERELPUSA-N. The full InChI is InChI=1S/C32H41N3O6S/c36-19-6-20-42(39,40)35-32(38)29-15-14-26(21-31(29)41-28-8-3-1-2-4-9-28)25-12-10-24(11-13-25)16-18-34-23-30(37)27-7-5-17-33-22-27/h5,7,10-15,17,21-22,28,30,34,36-37H,1-4,6,8-9,16,18-20,23H2,(H,35,38)/t30-/m0/s1.
What are the key properties of 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide has a molecular weight of 595.76 g/mol, XLogP of 4.16, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 11563369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).