1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid

C19H27N3O7S — CID 139201721

IUPAC1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C15H21N3O3S.C4H6O4/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18;5-3(6)1-2-4(7)8/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19);1-2H2,(H,5,6)(H,7,8)/t12-,13+;
InChIKeyZDFLHCSKFFBKRO-OEEJBDNKSA-N
MW441.51 g/mol
LogP1.57
Rot. Bonds6

About 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid

1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid (PubChem CID 139201721) has the molecular formula C19H27N3O7S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid.

Molecular Properties

Compound Name1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid
PubChem CID139201721
Molecular FormulaC19H27N3O7S
Molecular Weight441.51 g/mol
Exact Mass441.16
IUPAC Name1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C15H21N3O3S.C4H6O4/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18;5-3(6)1-2-4(7)8/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19);1-2H2,(H,5,6)(H,7,8)/t12-,13+;
InChIKeyZDFLHCSKFFBKRO-OEEJBDNKSA-N
XLogP1.57
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-[4-(hydroxymethyl)phenyl]sulfonylurea
CID 44582376
1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
1-[(1R,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)sulfonylurea
CID 40596528
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360
1-(1,1,3,3,5,5-hexadeuterio-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrol-2-yl)-3-[4-(trideuteriomethyl)phenyl]sulfonylurea
CID 44512114
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43835525
(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 27055457
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9295871
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid?
The IUPAC name of 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid (CID 139201721) is 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid.
What is the SMILES notation for 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid?
The canonical SMILES for 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid is Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid?
The InChIKey is ZDFLHCSKFFBKRO-OEEJBDNKSA-N. The full InChI is InChI=1S/C15H21N3O3S.C4H6O4/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18;5-3(6)1-2-4(7)8/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19);1-2H2,(H,5,6)(H,7,8)/t12-,13+;.
What are the key properties of 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid?
1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid has a molecular weight of 441.51 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-methylphenyl)sulfonylurea;butanedioic acid is sourced from PubChem (CID 139201721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).