tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate

C30H35N3O5S — CID 53246721

IUPACtert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C30H35N3O5S/c1-30(2,3)38-29(35)32-25-17-14-22(15-18-25)20-31-28(34)24-16-19-27(23-10-6-4-7-11-23)33(21-24)39(36,37)26-12-8-5-9-13-26/h4-15,17-18,24,27H,16,19-21H2,1-3H3,(H,31,34)(H,32,35)/t24-,27-/m1/s1
InChIKeyFQGGLOZZXWSGKH-SHQCIBLASA-N
MW549.69 g/mol
LogP5.49
Rot. Bonds7

About tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate (PubChem CID 53246721) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate
PubChem CID53246721
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC Nametert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNC(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C30H35N3O5S/c1-30(2,3)38-29(35)32-25-17-14-22(15-18-25)20-31-28(34)24-16-19-27(23-10-6-4-7-11-23)33(21-24)39(36,37)26-12-8-5-9-13-26/h4-15,17-18,24,27H,16,19-21H2,1-3H3,(H,31,34)(H,32,35)/t24-,27-/m1/s1
InChIKeyFQGGLOZZXWSGKH-SHQCIBLASA-N
XLogP5.49
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 67246912
(3R,6R)-N-benzyl-6-phenyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 53245887
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl 4-[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 53247130
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate
CID 55654774
[1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 75989665
4-(benzenesulfonamidomethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 68813828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate (CID 53246721) is tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNC(=O)[C@@H]2CC[C@H](c3ccccc3)N(S(=O)(=O)c3ccccc3)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate?
The InChIKey is FQGGLOZZXWSGKH-SHQCIBLASA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-30(2,3)38-29(35)32-25-17-14-22(15-18-25)20-31-28(34)24-16-19-27(23-10-6-4-7-11-23)33(21-24)39(36,37)26-12-8-5-9-13-26/h4-15,17-18,24,27H,16,19-21H2,1-3H3,(H,31,34)(H,32,35)/t24-,27-/m1/s1.
What are the key properties of tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate has a molecular weight of 549.69 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 53246721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).