carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide

C21H22N2O6S2 — CID 67525947

IUPACcarbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C4CC4)on3)s2)[C@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C20H20N2O3S2.CH2O3/c1-12-19(14-5-3-2-4-6-14)20(12)22-27(23,24)18-10-9-17(26-18)15-11-16(25-21-15)13-7-8-13;2-1(3)4/h2-6,9-13,19-20,22H,7-8H2,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1
InChIKeyRELOHPHKULOHQQ-LNBTXPEFSA-N
MW462.55 g/mol
LogP4.58
Rot. Bonds6

About carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide

carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 67525947) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
PubChem CID67525947
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Namecarbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C4CC4)on3)s2)[C@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C20H20N2O3S2.CH2O3/c1-12-19(14-5-3-2-4-6-14)20(12)22-27(23,24)18-10-9-17(26-18)15-11-16(25-21-15)13-7-8-13;2-1(3)4/h2-6,9-13,19-20,22H,7-8H2,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1
InChIKeyRELOHPHKULOHQQ-LNBTXPEFSA-N
XLogP4.58
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

5-(5-methyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67526376
carbonic acid;N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 67525406
carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67524691
N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]-5-quinoxalin-2-ylthiophene-2-sulfonamide
CID 67526308
5-(2,1,3-benzothiadiazol-5-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525907
5-bromo-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67524298
5-benzyl-N-[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 141117906
5-(5-methyl-1,2-oxazol-3-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525356
cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 59692633
(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67524895
trans-(1S,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxamide
CID 70897881
(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67524777

Frequently Asked Questions

What is the IUPAC name of carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide (CID 67525947) is carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3cc(C4CC4)on3)s2)[C@H]1c1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is RELOHPHKULOHQQ-LNBTXPEFSA-N. The full InChI is InChI=1S/C20H20N2O3S2.CH2O3/c1-12-19(14-5-3-2-4-6-14)20(12)22-27(23,24)18-10-9-17(26-18)15-11-16(25-21-15)13-7-8-13;2-1(3)4/h2-6,9-13,19-20,22H,7-8H2,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1.
What are the key properties of carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 462.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-(5-cyclopropyl-1,2-oxazol-3-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67525947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).