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

C26H39Cl2N9O4S — CID 11997704

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]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(C(CO)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H39Cl2N9O4S/c1-2-19-15-36(25-23(28)33-22(24(29)34-25)26(39)31-9-10-32-42(30,40)41)13-14-37(19)20-7-11-35(12-8-20)21(16-38)17-3-5-18(27)6-4-17/h3-6,19-21,32,38H,2,7-16H2,1H3,(H2,29,34)(H,31,39)(H2,30,40,41)/t19-,21?/m0/s1
InChIKeySFKVPPATKZSOFN-ZQRQZVKFSA-N
MW644.63 g/mol
LogP0.99
Rot. Bonds11

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

3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide (PubChem CID 11997704) has the molecular formula C26H39Cl2N9O4S and a molecular weight of 644.63 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]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-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide
PubChem CID11997704
Molecular FormulaC26H39Cl2N9O4S
Molecular Weight644.63 g/mol
Exact Mass643.22
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]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(C(CO)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H39Cl2N9O4S/c1-2-19-15-36(25-23(28)33-22(24(29)34-25)26(39)31-9-10-32-42(30,40)41)13-14-37(19)20-7-11-35(12-8-20)21(16-38)17-3-5-18(27)6-4-17/h3-6,19-21,32,38H,2,7-16H2,1H3,(H2,29,34)(H,31,39)(H2,30,40,41)/t19-,21?/m0/s1
InChIKeySFKVPPATKZSOFN-ZQRQZVKFSA-N
XLogP0.99
TPSA183.04 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.63
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[1-(4-chlorophenyl)-2-hydroxyethyl]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-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide (CID 11997704) is 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]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-[1-(4-chlorophenyl)-2-hydroxyethyl]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-[1-(4-chlorophenyl)-2-hydroxyethyl]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(C(CO)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
The InChIKey is SFKVPPATKZSOFN-ZQRQZVKFSA-N. The full InChI is InChI=1S/C26H39Cl2N9O4S/c1-2-19-15-36(25-23(28)33-22(24(29)34-25)26(39)31-9-10-32-42(30,40)41)13-14-37(19)20-7-11-35(12-8-20)21(16-38)17-3-5-18(27)6-4-17/h3-6,19-21,32,38H,2,7-16H2,1H3,(H2,29,34)(H,31,39)(H2,30,40,41)/t19-,21?/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide has a molecular weight of 644.63 g/mol, XLogP of 0.99, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(sulfamoylamino)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11997704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).