N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide

C30H32N2O3S — CID 11477571

IUPACN-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](COCc2ccccc2)[C@@H](NCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H32N2O3S/c1-24-17-19-28(20-18-24)36(33,34)32-29(23-35-22-26-13-7-3-8-14-26)30(27-15-9-4-10-16-27)31-21-25-11-5-2-6-12-25/h2-20,29-32H,21-23H2,1H3/t29-,30+/m1/s1
InChIKeyKGBDKDKPBUZUES-IHLOFXLRSA-N
MW500.66 g/mol
LogP5.39
Rot. Bonds12

About N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide

N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11477571) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID11477571
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC NameN-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](COCc2ccccc2)[C@@H](NCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H32N2O3S/c1-24-17-19-28(20-18-24)36(33,34)32-29(23-35-22-26-13-7-3-8-14-26)30(27-15-9-4-10-16-27)31-21-25-11-5-2-6-12-25/h2-20,29-32H,21-23H2,1H3/t29-,30+/m1/s1
InChIKeyKGBDKDKPBUZUES-IHLOFXLRSA-N
XLogP5.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide (CID 11477571) is N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](COCc2ccccc2)[C@@H](NCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is KGBDKDKPBUZUES-IHLOFXLRSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-24-17-19-28(20-18-24)36(33,34)32-29(23-35-22-26-13-7-3-8-14-26)30(27-15-9-4-10-16-27)31-21-25-11-5-2-6-12-25/h2-20,29-32H,21-23H2,1H3/t29-,30+/m1/s1.
What are the key properties of N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide?
N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 500.66 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(benzylamino)-1-phenyl-3-phenylmethoxypropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11477571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).