N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide

C19H20ClN5O3S — CID 59303035

IUPACN-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2[C@H]2CCNC2)cc1
InChIInChI=1S/C19H20ClN5O3S/c1-28-15-3-5-16(6-4-15)29(26,27)24-18-7-2-13(20)10-17(18)19-23-22-12-25(19)14-8-9-21-11-14/h2-7,10,12,14,21,24H,8-9,11H2,1H3/t14-/m0/s1
InChIKeyVNCXDKDBODDLAC-AWEZNQCLSA-N
MW433.92 g/mol
LogP2.94
Rot. Bonds6

About N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide

N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 59303035) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide
PubChem CID59303035
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC NameN-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2[C@H]2CCNC2)cc1
InChIInChI=1S/C19H20ClN5O3S/c1-28-15-3-5-16(6-4-15)29(26,27)24-18-7-2-13(20)10-17(18)19-23-22-12-25(19)14-8-9-21-11-14/h2-7,10,12,14,21,24H,8-9,11H2,1H3/t14-/m0/s1
InChIKeyVNCXDKDBODDLAC-AWEZNQCLSA-N
XLogP2.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide (CID 59303035) is N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncn2[C@H]2CCNC2)cc1.
What is the InChIKey of N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is VNCXDKDBODDLAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-28-15-3-5-16(6-4-15)29(26,27)24-18-7-2-13(20)10-17(18)19-23-22-12-25(19)14-8-9-21-11-14/h2-7,10,12,14,21,24H,8-9,11H2,1H3/t14-/m0/s1.
What are the key properties of N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide?
N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 433.92 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[4-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 59303035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).