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N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide

C30H32N2O5S — CID 171685436

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc(OCC5CC5)cc4)CC3)cc2)c1
InChIInChI=1S/C30H32N2O5S/c1-38(35,36)28-4-2-3-25(19-28)29(33)31-26-11-7-22(8-12-26)23-15-17-32(18-16-23)30(34)24-9-13-27(14-10-24)37-20-21-5-6-21/h2-4,7-14,19,21,23H,5-6,15-18,20H2,1H3,(H,31,33)
InChIKeyMZXTXOANPLLAPT-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.15
Rot. Bonds8

About N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide

N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide (PubChem CID 171685436) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide
PubChem CID171685436
Molecular FormulaC30H32N2O5S
Molecular Weight532.66 g/mol
Exact Mass532.20
IUPAC NameN-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc(OCC5CC5)cc4)CC3)cc2)c1
InChIInChI=1S/C30H32N2O5S/c1-38(35,36)28-4-2-3-25(19-28)29(33)31-26-11-7-22(8-12-26)23-15-17-32(18-16-23)30(34)24-9-13-27(14-10-24)37-20-21-5-6-21/h2-4,7-14,19,21,23H,5-6,15-18,20H2,1H3,(H,31,33)
InChIKeyMZXTXOANPLLAPT-UHFFFAOYSA-N
XLogP5.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide (CID 171685436) is N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc(OCC5CC5)cc4)CC3)cc2)c1.
What is the InChIKey of N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide?
The InChIKey is MZXTXOANPLLAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-38(35,36)28-4-2-3-25(19-28)29(33)31-26-11-7-22(8-12-26)23-15-17-32(18-16-23)30(34)24-9-13-27(14-10-24)37-20-21-5-6-21/h2-4,7-14,19,21,23H,5-6,15-18,20H2,1H3,(H,31,33).
What are the key properties of N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide?
N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide has a molecular weight of 532.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 171685436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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