tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate

C19H30N4O6S — CID 95575147

IUPACtert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O6S/c1-19(2,3)29-18(25)21-15-9-8-13(11-16(15)28-4)20-17(24)23-10-6-7-14(12-23)22-30(5,26)27/h8-9,11,14,22H,6-7,10,12H2,1-5H3,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyXBCDQPHAPWJSEG-AWEZNQCLSA-N
MW442.54 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate

tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate (PubChem CID 95575147) has the molecular formula C19H30N4O6S and a molecular weight of 442.54 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate
PubChem CID95575147
Molecular FormulaC19H30N4O6S
Molecular Weight442.54 g/mol
Exact Mass442.19
IUPAC Nametert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N4O6S/c1-19(2,3)29-18(25)21-15-9-8-13(11-16(15)28-4)20-17(24)23-10-6-7-14(12-23)22-30(5,26)27/h8-9,11,14,22H,6-7,10,12H2,1-5H3,(H,20,24)(H,21,25)/t14-/m0/s1
InChIKeyXBCDQPHAPWJSEG-AWEZNQCLSA-N
XLogP2.59
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3-Methoxyphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10295943
N-(2,5-dimethoxyphenyl)-N'-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 22430375
Tert-butyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 67128946
N-(3-methoxyphenyl)-4-methylsulfonylpiperazine-1-carboxamide
CID 6468485
N-(2-methoxyphenyl)-4-(methylsulfonyl)-1-piperazinecarboxamide
CID 16189715
N-(2-ethoxyphenyl)-4-(methylsulfonyl)-1-piperazinecarboxamide
CID 16187419
1-Cyclopropyl-3-[3-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 48036615
1-Cyclopentyl-3-[3-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 48036621
1-(4-Methoxybutan-2-yl)-3-[3-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 53615188
1-[3-Methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(oxan-4-yl)urea
CID 71937128
Tert-butyl 4-[(2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 2796169
4-(cyclopropylsulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 49677436

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate (CID 95575147) is tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate is COc1cc(NC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate?
The InChIKey is XBCDQPHAPWJSEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30N4O6S/c1-19(2,3)29-18(25)21-15-9-8-13(11-16(15)28-4)20-17(24)23-10-6-7-14(12-23)22-30(5,26)27/h8-9,11,14,22H,6-7,10,12H2,1-5H3,(H,20,24)(H,21,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate?
tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate has a molecular weight of 442.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3S)-3-(methanesulfonamido)piperidine-1-carbonyl]amino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 95575147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).