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

C30H33Cl2N3O4S — CID 23569011

IUPACN-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3)cc2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C30H31N3O4S.2ClH/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);2*1H/t22-,29+;;/m1../s1
InChIKeyKEBVKUSEVOTJQT-PZLNWHLHSA-N
MW602.58 g/mol
LogP5.11
Rot. Bonds11

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

N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride (PubChem CID 23569011) has the molecular formula C30H33Cl2N3O4S and a molecular weight of 602.58 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride
PubChem CID23569011
Molecular FormulaC30H33Cl2N3O4S
Molecular Weight602.58 g/mol
Exact Mass601.16
IUPAC NameN-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3)cc2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C30H31N3O4S.2ClH/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);2*1H/t22-,29+;;/m1../s1
InChIKeyKEBVKUSEVOTJQT-PZLNWHLHSA-N
XLogP5.11
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 55.11
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;dihydrochloride?
The IUPAC name of N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride (CID 23569011) is N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride.
What is the SMILES notation for N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride?
The canonical SMILES for N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride is C[C@H](Cc1ccc(-c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3)cc2)cc1)NC[C@H](O)c1cccnc1.Cl.Cl.
What is the InChIKey of N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride?
The InChIKey is KEBVKUSEVOTJQT-PZLNWHLHSA-N. The full InChI is InChI=1S/C30H31N3O4S.2ClH/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);2*1H/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;dihydrochloride?
N-benzylsulfonyl-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzamide;dihydrochloride has a molecular weight of 602.58 g/mol, XLogP of 5.11, 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;dihydrochloride is sourced from PubChem (CID 23569011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).