N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C18H21Cl2N3O3S — CID 39427736

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O3S/c1-12(15-6-5-13(19)9-16(15)20)21-18(24)17-10-14(11-22(17)2)27(25,26)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,24)/t12-/m1/s1
InChIKeyLXJKVDQEBLPDEP-GFCCVEGCSA-N
MW430.36 g/mol
LogP3.61
Rot. Bonds5

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 39427736) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID39427736
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O3S/c1-12(15-6-5-13(19)9-16(15)20)21-18(24)17-10-14(11-22(17)2)27(25,26)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,24)/t12-/m1/s1
InChIKeyLXJKVDQEBLPDEP-GFCCVEGCSA-N
XLogP3.61
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-(4-chloro-2-fluorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087240
3-methyl-2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]butanoic acid
CID 119170435
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 56584382
1-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55842018
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553816
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 31847845
N-[(2-chlorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087222
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
N-[1-(2,4-dichlorophenyl)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 46820089

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 39427736) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is LXJKVDQEBLPDEP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c1-12(15-6-5-13(19)9-16(15)20)21-18(24)17-10-14(11-22(17)2)27(25,26)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,24)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 430.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 39427736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).