N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

C28H29N5O3S — CID 123131601

IUPACN,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(-c3ncn(C(=O)N4CCCC[C@@H]4c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-24(14-12-21)27-29-20-33(30-27)28(34)32-19-7-6-10-26(32)23-8-4-3-5-9-23/h3-5,8-9,11-18,20,26H,6-7,10,19H2,1-2H3/t26-/m1/s1
InChIKeyXTLYQTUNRNDQPD-AREMUKBSSA-N
MW515.64 g/mol
LogP5.06
Rot. Bonds5

About N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 123131601) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID123131601
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC NameN,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(-c3ncn(C(=O)N4CCCC[C@@H]4c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-24(14-12-21)27-29-20-33(30-27)28(34)32-19-7-6-10-26(32)23-8-4-3-5-9-23/h3-5,8-9,11-18,20,26H,6-7,10,19H2,1-2H3/t26-/m1/s1
InChIKeyXTLYQTUNRNDQPD-AREMUKBSSA-N
XLogP5.06
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 123131601) is N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2ccc(-c3ncn(C(=O)N4CCCC[C@@H]4c4ccccc4)n3)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is XTLYQTUNRNDQPD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-31(2)37(35,36)25-17-15-22(16-18-25)21-11-13-24(14-12-21)27-29-20-33(30-27)28(34)32-19-7-6-10-26(32)23-8-4-3-5-9-23/h3-5,8-9,11-18,20,26H,6-7,10,19H2,1-2H3/t26-/m1/s1.
What are the key properties of N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 515.64 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[1-[(2R)-2-phenylpiperidine-1-carbonyl]-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 123131601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).