3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide

C25H37Cl2N9O3S — CID 11996344

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H37Cl2N9O3S/c1-2-19-16-35(24-22(27)32-21(23(28)33-24)25(37)30-9-10-31-40(29,38)39)13-14-36(19)20-7-11-34(12-8-20)15-17-3-5-18(26)6-4-17/h3-6,19-20,31H,2,7-16H2,1H3,(H2,28,33)(H,30,37)(H2,29,38,39)/t19-/m0/s1
InChIKeySVAJYQABKBWDLH-IBGZPJMESA-N
MW614.60 g/mol
LogP1.45
Rot. Bonds10

About 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide (PubChem CID 11996344) has the molecular formula C25H37Cl2N9O3S and a molecular weight of 614.60 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
PubChem CID11996344
Molecular FormulaC25H37Cl2N9O3S
Molecular Weight614.60 g/mol
Exact Mass613.21
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H37Cl2N9O3S/c1-2-19-16-35(24-22(27)32-21(23(28)33-24)25(37)30-9-10-31-40(29,38)39)13-14-36(19)20-7-11-34(12-8-20)15-17-3-5-18(26)6-4-17/h3-6,19-20,31H,2,7-16H2,1H3,(H2,28,33)(H,30,37)(H2,29,38,39)/t19-/m0/s1
InChIKeySVAJYQABKBWDLH-IBGZPJMESA-N
XLogP1.45
TPSA162.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide (CID 11996344) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
The InChIKey is SVAJYQABKBWDLH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H37Cl2N9O3S/c1-2-19-16-35(24-22(27)32-21(23(28)33-24)25(37)30-9-10-31-40(29,38)39)13-14-36(19)20-7-11-34(12-8-20)15-17-3-5-18(26)6-4-17/h3-6,19-20,31H,2,7-16H2,1H3,(H2,28,33)(H,30,37)(H2,29,38,39)/t19-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide has a molecular weight of 614.60 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11996344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).