N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide

C20H22N4O6S2 — CID 43041317

IUPACN-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22N4O6S2/c1-13-11-17(21-19(25)14-5-6-14)31-18(13)20(26)22-7-9-23(10-8-22)32(29,30)16-4-2-3-15(12-16)24(27)28/h2-4,11-12,14H,5-10H2,1H3,(H,21,25)
InChIKeyPCXFUEPCILTBBP-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.46
Rot. Bonds6

About N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide

N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide (PubChem CID 43041317) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
PubChem CID43041317
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC NameN-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)C2CC2)sc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H22N4O6S2/c1-13-11-17(21-19(25)14-5-6-14)31-18(13)20(26)22-7-9-23(10-8-22)32(29,30)16-4-2-3-15(12-16)24(27)28/h2-4,11-12,14H,5-10H2,1H3,(H,21,25)
InChIKeyPCXFUEPCILTBBP-UHFFFAOYSA-N
XLogP2.46
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 26052004
N-[4-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 16961757
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26589505
N-methyl-N-[2-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 46489758
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 55339444
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
N-[5-(4-ethylpiperazine-1-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 78833699
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
ethyl 5-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 26901059
N-[5-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 75373415
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide (CID 43041317) is N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide is Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide?
The InChIKey is PCXFUEPCILTBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-13-11-17(21-19(25)14-5-6-14)31-18(13)20(26)22-7-9-23(10-8-22)32(29,30)16-4-2-3-15(12-16)24(27)28/h2-4,11-12,14H,5-10H2,1H3,(H,21,25).
What are the key properties of N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide?
N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide has a molecular weight of 478.55 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 43041317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).