tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate

C18H28N2O6S2 — CID 11661983

IUPACtert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H28N2O6S2/c1-18(2,3)26-17(21)20-14-6-5-13(11-14)12-19-28(24,25)16-9-7-15(8-10-16)27(4,22)23/h7-10,13-14,19H,5-6,11-12H2,1-4H3,(H,20,21)/t13-,14+/m0/s1
InChIKeySSQZQLZRBLWUJQ-UONOGXRCSA-N
MW432.56 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate (PubChem CID 11661983) has the molecular formula C18H28N2O6S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate
PubChem CID11661983
Molecular FormulaC18H28N2O6S2
Molecular Weight432.56 g/mol
Exact Mass432.14
IUPAC Nametert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C18H28N2O6S2/c1-18(2,3)26-17(21)20-14-6-5-13(11-14)12-19-28(24,25)16-9-7-15(8-10-16)27(4,22)23/h7-10,13-14,19H,5-6,11-12H2,1-4H3,(H,20,21)/t13-,14+/m0/s1
InChIKeySSQZQLZRBLWUJQ-UONOGXRCSA-N
XLogP2.06
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1R,3S)-3-(benzenesulfonylmethyl)cyclopentyl]carbamate
CID 21109996
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
tert-butyl N-[3-[[[dimethoxy(phenyl)methyl]amino]methyl]cyclopentyl]carbamate
CID 69148440
tert-butyl N-(5-methylsulfonyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 154687251
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[3-(2-oxobutyl)cyclopentyl]carbamate
CID 165465288
tert-butyl N-[3-[2-(dimethylamino)ethyl]cyclopentyl]carbamate
CID 163374886
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl acetate
CID 175325980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate (CID 11661983) is tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate?
The InChIKey is SSQZQLZRBLWUJQ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H28N2O6S2/c1-18(2,3)26-17(21)20-14-6-5-13(11-14)12-19-28(24,25)16-9-7-15(8-10-16)27(4,22)23/h7-10,13-14,19H,5-6,11-12H2,1-4H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate?
tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[[(4-methylsulfonylphenyl)sulfonylamino]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 11661983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).