(2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide

C21H20Cl3N3O6S — CID 67046109

IUPAC(2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl3N3O6S/c22-15-8-13(27(29)30)5-6-19(15)33-20-16(23)9-14(10-17(20)24)34(31,32)26-7-1-2-18(26)21(28)25-11-12-3-4-12/h5-6,8-10,12,18H,1-4,7,11H2,(H,25,28)/t18-/m0/s1
InChIKeyXOMWSWTZUKUAIV-SFHVURJKSA-N
MW548.83 g/mol
LogP5.03
Rot. Bonds8

About (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 67046109) has the molecular formula C21H20Cl3N3O6S and a molecular weight of 548.83 g/mol. Its IUPAC name is (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID67046109
Molecular FormulaC21H20Cl3N3O6S
Molecular Weight548.83 g/mol
Exact Mass547.01
IUPAC Name(2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl3N3O6S/c22-15-8-13(27(29)30)5-6-19(15)33-20-16(23)9-14(10-17(20)24)34(31,32)26-7-1-2-18(26)21(28)25-11-12-3-4-12/h5-6,8-10,12,18H,1-4,7,11H2,(H,25,28)/t18-/m0/s1
InChIKeyXOMWSWTZUKUAIV-SFHVURJKSA-N
XLogP5.03
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59982436
1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
CID 2798215
(2S,6R)-4-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 6976469
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789867
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 108745181
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
2-chloro-N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-nitrobenzamide
CID 16895615
N-(3-aminobutyl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119497101
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 2243365
N-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42949023

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 67046109) is (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide is O=C(NCC1CC1)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XOMWSWTZUKUAIV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20Cl3N3O6S/c22-15-8-13(27(29)30)5-6-19(15)33-20-16(23)9-14(10-17(20)24)34(31,32)26-7-1-2-18(26)21(28)25-11-12-3-4-12/h5-6,8-10,12,18H,1-4,7,11H2,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 548.83 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopropylmethyl)-1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67046109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).