(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C24H29N3O5S — CID 71470397

IUPAC(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN1CC[C@@H](CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1
InChIInChI=1S/C24H29N3O5S/c1-2-27-10-9-15(13-27)12-25-19-5-3-4-6-21(19)33(30,31)26-20-8-7-17-18-11-16(18)14-32-23(17)22(20)24(28)29/h3-8,15-16,18,25-26H,2,9-14H2,1H3,(H,28,29)/t15-,16-,18-/m0/s1
InChIKeyCRHZHGHXFZJSHG-BQFCYCMXSA-N
MW471.58 g/mol
LogP3.44
Rot. Bonds8

About (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 71470397) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID71470397
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN1CC[C@@H](CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1
InChIInChI=1S/C24H29N3O5S/c1-2-27-10-9-15(13-27)12-25-19-5-3-4-6-21(19)33(30,31)26-20-8-7-17-18-11-16(18)14-32-23(17)22(20)24(28)29/h3-8,15-16,18,25-26H,2,9-14H2,1H3,(H,28,29)/t15-,16-,18-/m0/s1
InChIKeyCRHZHGHXFZJSHG-BQFCYCMXSA-N
XLogP3.44
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470151
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 90071993
(1aS,7bR)-5-[[2-[[[(3S)-1-ethylpyrrolidine-3-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470648
5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 123940816
5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]-methylamino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 90071880
5-[[2-[(1-ethylpyrrolidin-3-yl)methyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 123210689
methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006886
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
CID 60856551
(3aR,9bR)-7-[[2-[4-(dimethylamino)butylamino]phenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 86713245
(1aS,7bR)-5-[[2-[[[(2R)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470239
(1aR,7bS)-5-[[2-(1-azabicyclo[2.2.2]octan-3-ylidenemethyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 74763775

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 71470397) is (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN1CC[C@@H](CNc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1.
What is the InChIKey of (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is CRHZHGHXFZJSHG-BQFCYCMXSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-2-27-10-9-15(13-27)12-25-19-5-3-4-6-21(19)33(30,31)26-20-8-7-17-18-11-16(18)14-32-23(17)22(20)24(28)29/h3-8,15-16,18,25-26H,2,9-14H2,1H3,(H,28,29)/t15-,16-,18-/m0/s1.
What are the key properties of (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 71470397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).