(2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide

C27H32N4O3S3 — CID 59381960

IUPAC(2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
SMILESCCn1c2ccccc2c2cc(NC(=O)[C@@H]3CN(CCCSC)CCN3S(=O)(=O)c3cccs3)ccc21
InChIInChI=1S/C27H32N4O3S3/c1-3-30-23-9-5-4-8-21(23)22-18-20(11-12-24(22)30)28-27(32)25-19-29(13-7-16-35-2)14-15-31(25)37(33,34)26-10-6-17-36-26/h4-6,8-12,17-18,25H,3,7,13-16,19H2,1-2H3,(H,28,32)/t25-/m0/s1
InChIKeyKLKFSSZFJYHUJP-VWLOTQADSA-N
MW556.78 g/mol
LogP4.94
Rot. Bonds9

About (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide

(2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide (PubChem CID 59381960) has the molecular formula C27H32N4O3S3 and a molecular weight of 556.78 g/mol. Its IUPAC name is (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
PubChem CID59381960
Molecular FormulaC27H32N4O3S3
Molecular Weight556.78 g/mol
Exact Mass556.16
IUPAC Name(2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
SMILESCCn1c2ccccc2c2cc(NC(=O)[C@@H]3CN(CCCSC)CCN3S(=O)(=O)c3cccs3)ccc21
InChIInChI=1S/C27H32N4O3S3/c1-3-30-23-9-5-4-8-21(23)22-18-20(11-12-24(22)30)28-27(32)25-19-29(13-7-16-35-2)14-15-31(25)37(33,34)26-10-6-17-36-26/h4-6,8-12,17-18,25H,3,7,13-16,19H2,1-2H3,(H,28,32)/t25-/m0/s1
InChIKeyKLKFSSZFJYHUJP-VWLOTQADSA-N
XLogP4.94
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.78
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-N-(9-ethylcarbazol-3-yl)-1-N-pentyl-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
CID 59381974
3-N-(9-ethylcarbazol-3-yl)-1-N-(3-imidazol-1-ylpropyl)-4-thiophen-2-ylsulfonylpiperazine-1,3-dicarboxamide
CID 67012839
(2S)-N-(1-ethyl-2-pyridin-3-ylbenzimidazol-5-yl)-4-hexyl-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide
CID 59381978
N-(9-ethylcarbazol-3-yl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 30271978
(2R)-N-(9-ethylcarbazol-3-yl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 35740935
(2S)-N-(9-ethylcarbazol-3-yl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30128173
1-acetyl-N-(9-ethylcarbazol-3-yl)piperidine-4-carboxamide
CID 17127014
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686
N-(9-ethylcarbazol-3-yl)-1-methyl-2-oxopiperidine-4-carboxamide
CID 71898551
N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830717
N-(9-ethylcarbazol-3-yl)-2-(4-ethylpiperazin-1-yl)propanamide
CID 42911814
(2R)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42551419

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide (CID 59381960) is (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide is CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CN(CCCSC)CCN3S(=O)(=O)c3cccs3)ccc21.
What is the InChIKey of (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is KLKFSSZFJYHUJP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N4O3S3/c1-3-30-23-9-5-4-8-21(23)22-18-20(11-12-24(22)30)28-27(32)25-19-29(13-7-16-35-2)14-15-31(25)37(33,34)26-10-6-17-36-26/h4-6,8-12,17-18,25H,3,7,13-16,19H2,1-2H3,(H,28,32)/t25-/m0/s1.
What are the key properties of (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide?
(2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 556.78 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(9-ethylcarbazol-3-yl)-4-(3-methylsulfanylpropyl)-1-thiophen-2-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 59381960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).