[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid

C19H25N3O6S — CID 90106877

IUPAC[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid
SMILESN#CCNC(=O)O.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)C1)N1CCOCC1
InChIInChI=1S/C16H21NO4S.C3H4N2O2/c18-16(17-8-10-21-11-9-17)13-6-7-15(12-13)22(19,20)14-4-2-1-3-5-14;4-1-2-5-3(6)7/h1-5,13,15H,6-12H2;5H,2H2,(H,6,7)/t13-,15-;/m1./s1
InChIKeyXJVMTHQUAAUXGU-SWYZXDRTSA-N
MW423.49 g/mol
LogP1.27
Rot. Bonds4

About [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid

[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid (PubChem CID 90106877) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid.

Molecular Properties

Compound Name[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid
PubChem CID90106877
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid
SMILESN#CCNC(=O)O.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)C1)N1CCOCC1
InChIInChI=1S/C16H21NO4S.C3H4N2O2/c18-16(17-8-10-21-11-9-17)13-6-7-15(12-13)22(19,20)14-4-2-1-3-5-14;4-1-2-5-3(6)7/h1-5,13,15H,6-12H2;5H,2H2,(H,6,7)/t13-,15-;/m1./s1
InChIKeyXJVMTHQUAAUXGU-SWYZXDRTSA-N
XLogP1.27
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid
CID 90106636
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
4-(morpholine-4-carbonyl)-N-phenylcyclohexane-1-carboxamide
CID 109146802
(E)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-3-phenylpent-2-en-1-one
CID 110619017
2-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 56810172
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
2,3-dimethoxy-5-methyl-6-[(1S,3R)-3-(morpholine-4-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexa-2,5-diene-1,4-dione
CID 10598463
(1-cyanocyclopropyl)carbamic acid;(3,3-difluoropyrrolidin-1-yl)-[(1R,3R)-3-pyridin-2-ylsulfonylcyclopentyl]methanone
CID 90106062
3-(benzenesulfonyl)cyclohexane-1-carboxylic acid
CID 115049970
N-benzyl-5-(morpholine-4-carbonyl)-2-phenylpiperidine-1-carboxamide
CID 42849581
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 90584874

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid?
The IUPAC name of [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid (CID 90106877) is [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid.
What is the SMILES notation for [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid?
The canonical SMILES for [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid is N#CCNC(=O)O.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)C1)N1CCOCC1.
What is the InChIKey of [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid?
The InChIKey is XJVMTHQUAAUXGU-SWYZXDRTSA-N. The full InChI is InChI=1S/C16H21NO4S.C3H4N2O2/c18-16(17-8-10-21-11-9-17)13-6-7-15(12-13)22(19,20)14-4-2-1-3-5-14;4-1-2-5-3(6)7/h1-5,13,15H,6-12H2;5H,2H2,(H,6,7)/t13-,15-;/m1./s1.
What are the key properties of [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid?
[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid has a molecular weight of 423.49 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;cyanomethylcarbamic acid is sourced from PubChem (CID 90106877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).