N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide

C27H34N4O4S — CID 10279208

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide
SMILESCOc1ccc(CC2CCN(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)C2)cc1
InChIInChI=1S/C27H34N4O4S/c1-35-26-10-6-22(7-11-26)17-23-13-16-31(20-23)36(33,34)30-25-8-4-21(5-9-25)12-15-29-19-27(32)24-3-2-14-28-18-24/h2-11,14,18,23,27,29-30,32H,12-13,15-17,19-20H2,1H3/t23?,27-/m0/s1
InChIKeyUDDYSYOGRJOLQK-JVHFYALYSA-N
MW510.66 g/mol
LogP3.18
Rot. Bonds12

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide (PubChem CID 10279208) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide
PubChem CID10279208
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide
SMILESCOc1ccc(CC2CCN(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)C2)cc1
InChIInChI=1S/C27H34N4O4S/c1-35-26-10-6-22(7-11-26)17-23-13-16-31(20-23)36(33,34)30-25-8-4-21(5-9-25)12-15-29-19-27(32)24-3-2-14-28-18-24/h2-11,14,18,23,27,29-30,32H,12-13,15-17,19-20H2,1H3/t23?,27-/m0/s1
InChIKeyUDDYSYOGRJOLQK-JVHFYALYSA-N
XLogP3.18
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide (CID 10279208) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide is COc1ccc(CC2CCN(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)C2)cc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide?
The InChIKey is UDDYSYOGRJOLQK-JVHFYALYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-35-26-10-6-22(7-11-26)17-23-13-16-31(20-23)36(33,34)30-25-8-4-21(5-9-25)12-15-29-19-27(32)24-3-2-14-28-18-24/h2-11,14,18,23,27,29-30,32H,12-13,15-17,19-20H2,1H3/t23?,27-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide has a molecular weight of 510.66 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-3-[(4-methoxyphenyl)methyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 10279208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).