N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide

C30H31N3O4S — CID 23569012

IUPACN-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3)cc2)cc1)NC[C@H](O)c1cccnc1
InChIInChI=1S/C30H31N3O4S/c1-22(32-20-29(34)28-8-5-17-31-19-28)18-23-9-11-25(12-10-23)26-13-15-27(16-14-26)30(35)33-38(36,37)21-24-6-3-2-4-7-24/h2-17,19,22,29,32,34H,18,20-21H2,1H3,(H,33,35)/t22-,29+/m1/s1
InChIKeyOCCCBKMLDVOQEW-MNNSJKJDSA-N
MW529.66 g/mol
LogP4.26
Rot. Bonds11

About N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide

N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide (PubChem CID 23569012) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide.

Molecular Properties

Compound NameN-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide
PubChem CID23569012
Molecular FormulaC30H31N3O4S
Molecular Weight529.66 g/mol
Exact Mass529.20
IUPAC NameN-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3)cc2)cc1)NC[C@H](O)c1cccnc1
InChIInChI=1S/C30H31N3O4S/c1-22(32-20-29(34)28-8-5-17-31-19-28)18-23-9-11-25(12-10-23)26-13-15-27(16-14-26)30(35)33-38(36,37)21-24-6-3-2-4-7-24/h2-17,19,22,29,32,34H,18,20-21H2,1H3,(H,33,35)/t22-,29+/m1/s1
InChIKeyOCCCBKMLDVOQEW-MNNSJKJDSA-N
XLogP4.26
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide?
The IUPAC name of N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide (CID 23569012) is N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide.
What is the SMILES notation for N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide?
The canonical SMILES for N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide is C[C@H](Cc1ccc(-c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3)cc2)cc1)NC[C@H](O)c1cccnc1.
What is the InChIKey of N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide?
The InChIKey is OCCCBKMLDVOQEW-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-22(32-20-29(34)28-8-5-17-31-19-28)18-23-9-11-25(12-10-23)26-13-15-27(16-14-26)30(35)33-38(36,37)21-24-6-3-2-4-7-24/h2-17,19,22,29,32,34H,18,20-21H2,1H3,(H,33,35)/t22-,29+/m1/s1.
What are the key properties of N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide?
N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide has a molecular weight of 529.66 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide is sourced from PubChem (CID 23569012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).