N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide

C28H35N3O4S — CID 11398106

IUPACN-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CNS(=O)(=O)c2cccc3ccccc23)CN2[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C28H35N3O4S/c1-20-9-6-10-21(2)31(20)19-24(30-28(32)23-13-7-14-25(17-23)35-3)18-29-36(33,34)27-16-8-12-22-11-4-5-15-26(22)27/h4-5,7-8,11-17,20-21,24,29H,6,9-10,18-19H2,1-3H3,(H,30,32)/t20-,21+,24-/m0/s1
InChIKeyPMTNIHWLVBZOHJ-IMSXRSKXSA-N
MW509.67 g/mol
LogP4.19
Rot. Bonds9

About N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide

N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide (PubChem CID 11398106) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide
PubChem CID11398106
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC NameN-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CNS(=O)(=O)c2cccc3ccccc23)CN2[C@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C28H35N3O4S/c1-20-9-6-10-21(2)31(20)19-24(30-28(32)23-13-7-14-25(17-23)35-3)18-29-36(33,34)27-16-8-12-22-11-4-5-15-26(22)27/h4-5,7-8,11-17,20-21,24,29H,6,9-10,18-19H2,1-3H3,(H,30,32)/t20-,21+,24-/m0/s1
InChIKeyPMTNIHWLVBZOHJ-IMSXRSKXSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea
CID 11237788
1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11168988
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]naphthalene-1-sulfonamide;hydrochloride
CID 173425758
2,3-dichloro-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]benzenesulfonamide
CID 69367440
(2,6-dimethylpiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 2852240
N-[(2S)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-4-phenoxybenzenesulfonamide
CID 69367910
N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]-3-methoxybenzamide
CID 95367144
N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-methoxybenzamide
CID 56764104
N-(2-bromo-3-methoxypropyl)naphthalene-1-sulfonamide
CID 114795672
N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]benzenesulfonamide
CID 69367313
N-[1-(3-methoxyphenyl)ethyl]naphthalene-1-sulfonamide
CID 3805772
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide (CID 11398106) is N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CNS(=O)(=O)c2cccc3ccccc23)CN2[C@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide?
The InChIKey is PMTNIHWLVBZOHJ-IMSXRSKXSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-20-9-6-10-21(2)31(20)19-24(30-28(32)23-13-7-14-25(17-23)35-3)18-29-36(33,34)27-16-8-12-22-11-4-5-15-26(22)27/h4-5,7-8,11-17,20-21,24,29H,6,9-10,18-19H2,1-3H3,(H,30,32)/t20-,21+,24-/m0/s1.
What are the key properties of N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide?
N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide has a molecular weight of 509.67 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 11398106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).