(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C17H20FN3O4S — CID 97491251

IUPAC(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NCC1CC1)C1=NO[C@@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C17H20FN3O4S/c18-13-3-5-14(6-4-13)26(23,24)21-8-7-17(11-21)9-15(20-25-17)16(22)19-10-12-1-2-12/h3-6,12H,1-2,7-11H2,(H,19,22)/t17-/m0/s1
InChIKeyAEECMMPFTDULSD-KRWDZBQOSA-N
MW381.43 g/mol
LogP1.26
Rot. Bonds5

About (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97491251) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID97491251
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NCC1CC1)C1=NO[C@@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C17H20FN3O4S/c18-13-3-5-14(6-4-13)26(23,24)21-8-7-17(11-21)9-15(20-25-17)16(22)19-10-12-1-2-12/h3-6,12H,1-2,7-11H2,(H,19,22)/t17-/m0/s1
InChIKeyAEECMMPFTDULSD-KRWDZBQOSA-N
XLogP1.26
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491791
(5R)-7-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491230
(5R)-N-(cyclopropylmethyl)-7-(1,2-oxazole-5-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97396165
(5R)-7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491608
(5S)-7-(cyclohexylmethyl)-N-[(4-fluorophenyl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491798
7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131643069
(5R)-7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491692
(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone
CID 67393654
(5S)-N-(cyclopropylmethyl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491239
(5S)-7-cyclopropylsulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97396223
7-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131644328
N-(4-methoxyphenyl)-9-(4-methylphenyl)sulfonyl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131648680

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97491251) is (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is O=C(NCC1CC1)C1=NO[C@@]2(CCN(S(=O)(=O)c3ccc(F)cc3)C2)C1.
What is the InChIKey of (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is AEECMMPFTDULSD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c18-13-3-5-14(6-4-13)26(23,24)21-8-7-17(11-21)9-15(20-25-17)16(22)19-10-12-1-2-12/h3-6,12H,1-2,7-11H2,(H,19,22)/t17-/m0/s1.
What are the key properties of (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97491251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).