N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide

C31H41N5O2S — CID 70032518

IUPACN-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2C[C@H](N(C)S(=O)(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C31H41N5O2S/c1-3-19-36(31-32-17-10-18-33-31)27-15-20-35(21-16-27)24-26-22-28(23-30(26)25-11-6-4-7-12-25)34(2)39(37,38)29-13-8-5-9-14-29/h4-14,17-18,26-28,30H,3,15-16,19-24H2,1-2H3/t26-,28+,30-/m1/s1
InChIKeyKDQNRQIFPATCDN-JNQIMCCTSA-N
MW547.77 g/mol
LogP5.04
Rot. Bonds10

About N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide

N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide (PubChem CID 70032518) has the molecular formula C31H41N5O2S and a molecular weight of 547.77 g/mol. Its IUPAC name is N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide
PubChem CID70032518
Molecular FormulaC31H41N5O2S
Molecular Weight547.77 g/mol
Exact Mass547.30
IUPAC NameN-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2C[C@H](N(C)S(=O)(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C31H41N5O2S/c1-3-19-36(31-32-17-10-18-33-31)27-15-20-35(21-16-27)24-26-22-28(23-30(26)25-11-6-4-7-12-25)34(2)39(37,38)29-13-8-5-9-14-29/h4-14,17-18,26-28,30H,3,15-16,19-24H2,1-2H3/t26-,28+,30-/m1/s1
InChIKeyKDQNRQIFPATCDN-JNQIMCCTSA-N
XLogP5.04
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide (CID 70032518) is N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide is CCCN(c1ncccn1)C1CCN(C[C@H]2C[C@H](N(C)S(=O)(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide?
The InChIKey is KDQNRQIFPATCDN-JNQIMCCTSA-N. The full InChI is InChI=1S/C31H41N5O2S/c1-3-19-36(31-32-17-10-18-33-31)27-15-20-35(21-16-27)24-26-22-28(23-30(26)25-11-6-4-7-12-25)34(2)39(37,38)29-13-8-5-9-14-29/h4-14,17-18,26-28,30H,3,15-16,19-24H2,1-2H3/t26-,28+,30-/m1/s1.
What are the key properties of N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide?
N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide has a molecular weight of 547.77 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide is sourced from PubChem (CID 70032518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).